![CAS 1211592-84-5 1-(4-Methoxy-benzyl)-1H-[1,2,3]triazole-4-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1211592-84-5.gif)
CAS RN: 1211592-84-5
1-(4-Methoxy-benzyl)-1H-[1,2,3]triazole-4-carbonitrile
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250904 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1211592-84-5
- Purity/Analytical Methods: >99.0%
1211592-84-5 / 1-[(4-methoxyphenyl)methyl]triazole-4-carbonitrile
1-(4-Methoxy-benzyl)-1H-[1,2,3]triazole-4-carbonitrile | 1-(4-METHOXYBENZYL)-1H-1,2,3-TRIAZOLE-4-CARBONITRILE | MFCD11520327
Basic Information
CAS
1211592-84-5
Multi CAS
No
Molecular Formula
C11H10N4O
Molecular Weight
214.220000
Exact Mass
214.085461
SMILES
COC1=CC=C(C=C1)CN2C=C(N=N2)C#N
InChI
InChI=1S/C11H10N4O/c1-16-11-4-2-9(3-5-11)7-15-8-10(6-12)13-14-15/h2-5,8H,7H2,1H3
InChIKey
ODEXNGQSWBBNRR-UHFFFAOYSA-N
Synonyms
1-(4-Methoxy-benzyl)-1H-[1,2,3]triazole-4-carbonitrile
1-(4-METHOXYBENZYL)-1H-1,2,3-TRIAZOLE-4-CARBONITRILE
MFCD11520327
1-[(4-methoxyphenyl)methyl]triazole-4-carbonitrile
AKOS015901941
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
56.83
TPSA
63.73
LogP / Solubility
WLOGP
1.21
MLOGP
1.06
XLogP3
1.3
Consensus LogP
1.19
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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