CAS RN: 115201-42-8
1-(4-METHOXYBENZYL)-1,2,4-TRIAZOLE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250502 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS115201-42-8
- Purity/Analytical Methods: >99.0%
115201-42-8 / 1-[(4-methoxyphenyl)methyl]-1,2,4-triazole
1-(4-Methoxybenzyl)-1,2,4-triazole | 1-(4-Methoxybenzyl)-1H-1,2,4-triazole | 1-[(4-methoxyphenyl)methyl]-1,2,4-triazole
Basic Information
CAS
115201-42-8
Multi CAS
No
Molecular Formula
C10H11N3O
Molecular Weight
189.210000
Exact Mass
189.090212
SMILES
COC1=CC=C(C=C1)CN2C=NC=N2
InChI
InChI=1S/C10H11N3O/c1-14-10-4-2-9(3-5-10)6-13-8-11-7-12-13/h2-5,7-8H,6H2,1H3
InChIKey
SRUVAHBDEGBIEQ-UHFFFAOYSA-N
Synonyms
1-(4-Methoxybenzyl)-1,2,4-triazole
1-(4-Methoxybenzyl)-1H-1,2,4-triazole
1-[(4-methoxyphenyl)methyl]-1,2,4-triazole
MFCD07367972
1H-1,2,4-Triazole, 1-[(4-methoxyphenyl)methyl]-
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
52.12
TPSA
39.94
LogP / Solubility
WLOGP
1.33
MLOGP
1.17
XLogP3
0.9
Consensus LogP
1.14
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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