N-(benzotriazol-1-ylmethyl)-2,3-dichloroaniline

C13H10Cl2N4 — CID 761479

IUPACN-(benzotriazol-1-ylmethyl)-2,3-dichloroaniline
SMILESClc1cccc(NCn2nnc3ccccc32)c1Cl
InChIInChI=1S/C13H10Cl2N4/c14-9-4-3-6-11(13(9)15)16-8-19-12-7-2-1-5-10(12)17-18-19/h1-7,16H,8H2
InChIKeyCKZSPQIIOBZZRC-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.81
Rot. Bonds3

About N-(benzotriazol-1-ylmethyl)-2,3-dichloroaniline

N-(benzotriazol-1-ylmethyl)-2,3-dichloroaniline (PubChem CID 761479) has the molecular formula C13H10Cl2N4 and a molecular weight of 293.16 g/mol. Its IUPAC name is N-(benzotriazol-1-ylmethyl)-2,3-dichloroaniline.

Molecular Properties

Compound NameN-(benzotriazol-1-ylmethyl)-2,3-dichloroaniline
PubChem CID761479
Molecular FormulaC13H10Cl2N4
Molecular Weight293.16 g/mol
Exact Mass292.03
IUPAC NameN-(benzotriazol-1-ylmethyl)-2,3-dichloroaniline
SMILESClc1cccc(NCn2nnc3ccccc32)c1Cl
InChIInChI=1S/C13H10Cl2N4/c14-9-4-3-6-11(13(9)15)16-8-19-12-7-2-1-5-10(12)17-18-19/h1-7,16H,8H2
InChIKeyCKZSPQIIOBZZRC-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

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Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-ylmethyl)-2,3-dichloroaniline?
The IUPAC name of N-(benzotriazol-1-ylmethyl)-2,3-dichloroaniline (CID 761479) is N-(benzotriazol-1-ylmethyl)-2,3-dichloroaniline.
What is the SMILES notation for N-(benzotriazol-1-ylmethyl)-2,3-dichloroaniline?
The canonical SMILES for N-(benzotriazol-1-ylmethyl)-2,3-dichloroaniline is Clc1cccc(NCn2nnc3ccccc32)c1Cl.
What is the InChIKey of N-(benzotriazol-1-ylmethyl)-2,3-dichloroaniline?
The InChIKey is CKZSPQIIOBZZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4/c14-9-4-3-6-11(13(9)15)16-8-19-12-7-2-1-5-10(12)17-18-19/h1-7,16H,8H2.
What are the key properties of N-(benzotriazol-1-ylmethyl)-2,3-dichloroaniline?
N-(benzotriazol-1-ylmethyl)-2,3-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)-2,3-dichloroaniline is sourced from PubChem (CID 761479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).