N-(benzotriazol-1-ylmethyl)-3,4-dichloroaniline

C13H10Cl2N4 — CID 670930

IUPACN-(benzotriazol-1-ylmethyl)-3,4-dichloroaniline
SMILESClc1ccc(NCn2nnc3ccccc32)cc1Cl
InChIInChI=1S/C13H10Cl2N4/c14-10-6-5-9(7-11(10)15)16-8-19-13-4-2-1-3-12(13)17-18-19/h1-7,16H,8H2
InChIKeyZDTOZTJDKRBYLO-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.81
Rot. Bonds3

About N-(benzotriazol-1-ylmethyl)-3,4-dichloroaniline

N-(benzotriazol-1-ylmethyl)-3,4-dichloroaniline (PubChem CID 670930) has the molecular formula C13H10Cl2N4 and a molecular weight of 293.16 g/mol. Its IUPAC name is N-(benzotriazol-1-ylmethyl)-3,4-dichloroaniline.

Molecular Properties

Compound NameN-(benzotriazol-1-ylmethyl)-3,4-dichloroaniline
PubChem CID670930
Molecular FormulaC13H10Cl2N4
Molecular Weight293.16 g/mol
Exact Mass292.03
IUPAC NameN-(benzotriazol-1-ylmethyl)-3,4-dichloroaniline
SMILESClc1ccc(NCn2nnc3ccccc32)cc1Cl
InChIInChI=1S/C13H10Cl2N4/c14-10-6-5-9(7-11(10)15)16-8-19-13-4-2-1-3-12(13)17-18-19/h1-7,16H,8H2
InChIKeyZDTOZTJDKRBYLO-UHFFFAOYSA-N
XLogP3.81
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(benzotriazol-1-ylmethyl)-3,4-dichloroaniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-ylmethyl)-3,4-dichloroaniline?
The IUPAC name of N-(benzotriazol-1-ylmethyl)-3,4-dichloroaniline (CID 670930) is N-(benzotriazol-1-ylmethyl)-3,4-dichloroaniline.
What is the SMILES notation for N-(benzotriazol-1-ylmethyl)-3,4-dichloroaniline?
The canonical SMILES for N-(benzotriazol-1-ylmethyl)-3,4-dichloroaniline is Clc1ccc(NCn2nnc3ccccc32)cc1Cl.
What is the InChIKey of N-(benzotriazol-1-ylmethyl)-3,4-dichloroaniline?
The InChIKey is ZDTOZTJDKRBYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4/c14-10-6-5-9(7-11(10)15)16-8-19-13-4-2-1-3-12(13)17-18-19/h1-7,16H,8H2.
What are the key properties of N-(benzotriazol-1-ylmethyl)-3,4-dichloroaniline?
N-(benzotriazol-1-ylmethyl)-3,4-dichloroaniline has a molecular weight of 293.16 g/mol, XLogP of 3.81, 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)-3,4-dichloroaniline is sourced from PubChem (CID 670930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).