![CAS 125116-23-6 5-(4-Chlorobenzyl)-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentanol molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/m3246-jpgcontextbwfzdgvyfhjvb3r8mtk4mzl8aw1hz2uvanblz3xomgyvagi0lzkxmziwmzm1ndaxmjyvttmyndyuanbnfgzkyti2ymi4zwexyzi3nmnizmm4y2q5ndjjmda1ndzkotu1y2qymja4yjm5nznjmjg1zjjjndc0otnhmdq2mme.jpeg)
CAS RN: 125116-23-6
5-(4-Chlorobenzyl)-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentanol
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7 package records3 with current stock7 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250709 | 1.2ml | In stock | Inquiry |
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250319 | 1.2ml | In stock | Inquiry |
| Batch No. | Package | Availability | Lead Time | Inquiry |
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| Batchno.20250606 | 1.2ml | In stock | Inquiry |
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| Batchno.20251217 | 1.2ml | Out of stock | 8-10 business days | Inquiry |
| Batch No. | Package | Availability | Lead Time | Inquiry |
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| Batchno.20251010 | 1.2ml | Out of stock | 8-10 business days | Inquiry |
| Batch No. | Package | Availability | Lead Time | Inquiry |
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| Batchno.20251021 | 1.2ml | Out of stock | 8-10 business days | Inquiry |
| Batch No. | Package | Availability | Lead Time | Inquiry |
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| Batchno.20260224 | 1.2ml | Out of stock | 8-10 business days | Inquiry |
- Product code: ICTM3246
- Purity/Analytical Methods: >98.0%(T)(HPLC)
125116-23-6 / 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
Basic Information
CAS
125116-23-6
Multi CAS
No
Molecular Formula
C17H22ClN3O
Molecular Weight
319.800000
Exact Mass
319.145140
SMILES
CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3
InChIKey
XWPZUHJBOLQNMN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
86.63
TPSA
50.94
LogP / Solubility
WLOGP
3.34
MLOGP
2.95
XLogP3
3.7
Consensus LogP
3.33
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Irritant
Health Hazard
Environmental Hazard
Corrosive
Signal
Warning
Danger
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral]
H361d ***: Suspected of damaging the unborn child [Warning Reproductive toxicity]
H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
H302 (98.4%): Harmful if swallowed [Warning Acute toxicity, oral]
H314 (15.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P203, P264, P270, P273, P280, P301+P317, P318, P330, P391, P405, and P501
P203, P260, P264, P264+P265, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P321, P330, P363, P391, P405, and P501
