N-(benzotriazol-1-ylmethyl)-4-chloroaniline

C13H11ClN4 — CID 728552

IUPACN-(benzotriazol-1-ylmethyl)-4-chloroaniline
SMILESClc1ccc(NCn2nnc3ccccc32)cc1
InChIInChI=1S/C13H11ClN4/c14-10-5-7-11(8-6-10)15-9-18-13-4-2-1-3-12(13)16-17-18/h1-8,15H,9H2
InChIKeyPHAXIVPIOCGFIQ-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.15
Rot. Bonds3

About N-(benzotriazol-1-ylmethyl)-4-chloroaniline

N-(benzotriazol-1-ylmethyl)-4-chloroaniline (PubChem CID 728552) has the molecular formula C13H11ClN4 and a molecular weight of 258.71 g/mol. Its IUPAC name is N-(benzotriazol-1-ylmethyl)-4-chloroaniline.

Molecular Properties

Compound NameN-(benzotriazol-1-ylmethyl)-4-chloroaniline
PubChem CID728552
Molecular FormulaC13H11ClN4
Molecular Weight258.71 g/mol
Exact Mass258.07
IUPAC NameN-(benzotriazol-1-ylmethyl)-4-chloroaniline
SMILESClc1ccc(NCn2nnc3ccccc32)cc1
InChIInChI=1S/C13H11ClN4/c14-10-5-7-11(8-6-10)15-9-18-13-4-2-1-3-12(13)16-17-18/h1-8,15H,9H2
InChIKeyPHAXIVPIOCGFIQ-UHFFFAOYSA-N
XLogP3.15
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(benzotriazol-1-ylmethyl)-4-chloroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-Chloro-phenyl)-3-(1-methyl-1H-benzotriazol-5-yl)-urea
CID 893344
Benzotriazol-1-ylmethyl-(2,3-dichloro-phenyl)-amine
CID 761479
N-(benzotriazol-1-ylmethyl)-3-methylaniline
CID 838411
1-[(Phenylamino)methyl]benzotriazole
CID 569724
N-(1H-benzotriazol-1-ylmethyl)-2-methylaniline
CID 838413
N-(1H-1,2,3-benzotriazol-1-ylmethyl)-3,4-dichloroaniline
CID 670930
N-(1H-1,2,3-benzotriazol-1-ylmethyl)-2,5-difluoroaniline
CID 670670
alpha-Methyl-N-phenyl-1H-benzotriazole-1-methanamine
CID 3451461
5-(1H-1,2,3-benzotriazol-1-ylmethyl)-4-(4-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 848945
N-((1H-Benzotriazol-1-yl)methyl)-N-methylaniline
CID 3526709
N-(1H-benzotriazol-1-ylmethyl)-4-methylaniline
CID 677666
N-(1H-benzotriazol-1-ylmethyl)-3-chloroaniline
CID 827369

Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-ylmethyl)-4-chloroaniline?
The IUPAC name of N-(benzotriazol-1-ylmethyl)-4-chloroaniline (CID 728552) is N-(benzotriazol-1-ylmethyl)-4-chloroaniline.
What is the SMILES notation for N-(benzotriazol-1-ylmethyl)-4-chloroaniline?
The canonical SMILES for N-(benzotriazol-1-ylmethyl)-4-chloroaniline is Clc1ccc(NCn2nnc3ccccc32)cc1.
What is the InChIKey of N-(benzotriazol-1-ylmethyl)-4-chloroaniline?
The InChIKey is PHAXIVPIOCGFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4/c14-10-5-7-11(8-6-10)15-9-18-13-4-2-1-3-12(13)16-17-18/h1-8,15H,9H2.
What are the key properties of N-(benzotriazol-1-ylmethyl)-4-chloroaniline?
N-(benzotriazol-1-ylmethyl)-4-chloroaniline has a molecular weight of 258.71 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazol-1-ylmethyl)-4-chloroaniline is sourced from PubChem (CID 728552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).