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CAS 1451042-18-4 N-(2-Aminophenyl)-4-[1-[2-(3-thienyl)ethyl]-1H-1,2,3-triazol-4-yl]benzamide molecular structure lightbox
CAS RN: 1451042-18-4

N-(2-Aminophenyl)-4-[1-[2-(3-thienyl)ethyl]-1H-1,2,3-triazol-4-yl]benzamide

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  • Product code: ICTA2897
  • Purity/Analytical Methods: >95.0%(HPLC)
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1451042-18-4 / N-(2-aminophenyl)-4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide

Standard CAS: 1451042-18-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1451042-18-4
Multi CAS
No
Molecular Formula
C21H19N5OS
Molecular Weight
389.500000
Exact Mass
389.131031
SMILES
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)C3=CN(N=N3)CCC4=CSC=C4
InChI
InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
InChIKey
LBLSLSOENGWIHL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
22
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
112.29
TPSA
85.83

LogP / Solubility

WLOGP
4.08
MLOGP
3.62
XLogP3
3.1
Consensus LogP
3.6
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.3
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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