CAS 112809-52-6 4,4′-(4H-1,2,4-TRIAZOL-4-YLMETHYLENE)BIS BENZONITRILE molecular structure

lightbox

CAS RN: 112809-52-6

4,4′-(4H-1,2,4-TRIAZOL-4-YLMETHYLENE)BIS BENZONITRILE

Product code: SSC-013111

GET A QUOTE

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: 0.25g
Available purity: ≥95%
Inventory rows with stock: 0
Bulk packaging: confirmed by inquiry

Request Bulk Quote

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 112809-52-6
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
0.25g	≥95%	0 Out of Stock	Hong Kong	Inquiry

112809-52-6 / 4-[(4-cyanophenyl)-(1,2,4-triazol-4-yl)methyl]benzonitrile

4,4'-(1H-1,3,4-Triazol-1-ylmethylene)dibenzonitrile | Benzonitrile, 4,4'-(4H-1,2,4-triazol-4-ylmethylene)bis- | 7VSW8QP34K

Standard CAS: 112809-52-6 Multi CAS: Yes

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

112809-52-6

Multi CAS

Yes

Molecular Formula

C17H11N5

Molecular Weight

285.300000

Exact Mass

285.101445

SMILES

C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NN=C3

InChI

InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-11-20-21-12-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H

InChIKey

BCTXUGAAOFIJGX-UHFFFAOYSA-N

Synonyms

4,4'-(1H-1,3,4-Triazol-1-ylmethylene)dibenzonitrile Benzonitrile, 4,4'-(4H-1,2,4-triazol-4-ylmethylene)bis- 7VSW8QP34K DTXSID10150186 RefChem:1069238

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.06

Rotatable bonds

H-bond acceptors

Molar refractivity

79.58

TPSA

78.29

LogP / Solubility

WLOGP

2.66

MLOGP

2.35

XLogP3

2.2

Consensus LogP

2.4

Log S (ESOL)

-3.66

Class (ESOL)

Poorly soluble

Log S (Ali)

-3.82

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-4.08

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.57

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Yes

Synthetic Accessibility

2.5

Safety & Transport

Pictogram(s)

Health Hazard

Signal

Warning

GHS Hazard Statements

H361fd (100%): Suspected of damaging fertility; Suspected of damaging the unborn child [Warning Reproductive toxicity] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

Precautionary Statement Codes

P203, P260, P280, P318, P319, P405, and P501