[email protected]
CAS 112809-27-5 4-(4-CYANOBENZYL)-1,2,4-TRIAZOLE molecular structure lightbox
CAS RN: 112809-27-5

4-(4-CYANOBENZYL)-1,2,4-TRIAZOLE

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250325 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS112809-27-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

112809-27-5 / 4-(1,2,4-triazol-4-ylmethyl)benzonitrile

4-(4-Cyanobenzyl)-1,2,4-triazole | 4-((4H-1,2,4-Triazol-4-yl)methyl)benzonitrile | 4-(1,2,4-TRIAZOL-4-YLMETHYL)BENZONITRILE

Standard CAS: 112809-27-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
112809-27-5
Multi CAS
No
Molecular Formula
C10H8N4
Molecular Weight
184.200000
Exact Mass
184.074896
SMILES
C1=CC(=CC=C1CN2C=NN=C2)C#N
InChI
InChI=1S/C10H8N4/c11-5-9-1-3-10(4-2-9)6-14-7-12-13-8-14/h1-4,7-8H,6H2
InChIKey
BCSZNBYWPPFADT-UHFFFAOYSA-N
Synonyms
4-(4-Cyanobenzyl)-1,2,4-triazole 4-((4H-1,2,4-Triazol-4-yl)methyl)benzonitrile 4-(1,2,4-TRIAZOL-4-YLMETHYL)BENZONITRILE MFCD07368031 Benzonitrile,4-(4H-1,2,4-triazol-4-ylmethyl)-

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
50.28
TPSA
54.5

LogP / Solubility

WLOGP
1.2
MLOGP
1.05
XLogP3
0.5
Consensus LogP
0.92
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.09
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)
-2.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us