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CAS 112809-25-3 4-(1H-1,2,4-Triazolylmethyl)benzonitrile molecular structure lightbox
CAS RN: 112809-25-3

4-(1H-1,2,4-Triazolylmethyl)benzonitrile

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7 package records7 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251010 100g In stock Shanghai Inquiry
Batchno.20250509 10g In stock Shanghai Inquiry
Batchno.20250906 1g In stock Shanghai Inquiry
Batchno.20250619 250mg In stock Shanghai Inquiry
Batchno.20250403 25g In stock Shanghai Inquiry
Batchno.20260610 500g In stock Shanghai Inquiry
Batchno.20251213 5g In stock Shanghai Inquiry
  • Product code: SSC-013110
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 112809-25-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

112809-25-3 / 4-(1,2,4-triazol-1-ylmethyl)benzonitrile

4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile | 4-(1,2,4-triazol-1-ylmethyl)benzonitrile | RefChem:510120

Standard CAS: 112809-25-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
112809-25-3
Multi CAS
Yes
Molecular Formula
C10H8N4
Molecular Weight
184.200000
Exact Mass
184.074896
SMILES
C1=CC(=CC=C1CN2C=NC=N2)C#N
InChI
InChI=1S/C10H8N4/c11-5-9-1-3-10(4-2-9)6-14-8-12-7-13-14/h1-4,7-8H,6H2
InChIKey
HQLYWHSJALKYOV-UHFFFAOYSA-N
Synonyms
4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile 4-(1,2,4-triazol-1-ylmethyl)benzonitrile RefChem:510120 601-203-2 4-((1H-1,2,4-triazol-1-yl)methyl)benzonitrile

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
0.6
Consensus LogP
0.95
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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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