N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-3-chloroaniline

C13H10BrClN4 — CID 65348129

IUPACN-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-3-chloroaniline
SMILESClc1cccc(NCc2nnc3ccc(Br)cn23)c1
InChIInChI=1S/C13H10BrClN4/c14-9-4-5-12-17-18-13(19(12)8-9)7-16-11-3-1-2-10(15)6-11/h1-6,8,16H,7H2
InChIKeyDHGWFDWGELOITH-UHFFFAOYSA-N
MW337.61 g/mol
LogP3.76
Rot. Bonds3

About N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-3-chloroaniline

N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-3-chloroaniline (PubChem CID 65348129) has the molecular formula C13H10BrClN4 and a molecular weight of 337.61 g/mol. Its IUPAC name is N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-3-chloroaniline.

Molecular Properties

Compound NameN-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-3-chloroaniline
PubChem CID65348129
Molecular FormulaC13H10BrClN4
Molecular Weight337.61 g/mol
Exact Mass335.98
IUPAC NameN-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-3-chloroaniline
SMILESClc1cccc(NCc2nnc3ccc(Br)cn23)c1
InChIInChI=1S/C13H10BrClN4/c14-9-4-5-12-17-18-13(19(12)8-9)7-16-11-3-1-2-10(15)6-11/h1-6,8,16H,7H2
InChIKeyDHGWFDWGELOITH-UHFFFAOYSA-N
XLogP3.76
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.61
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-3-chloroaniline 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-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-3-chloroaniline?
The IUPAC name of N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-3-chloroaniline (CID 65348129) is N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-3-chloroaniline.
What is the SMILES notation for N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-3-chloroaniline?
The canonical SMILES for N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-3-chloroaniline is Clc1cccc(NCc2nnc3ccc(Br)cn23)c1.
What is the InChIKey of N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-3-chloroaniline?
The InChIKey is DHGWFDWGELOITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN4/c14-9-4-5-12-17-18-13(19(12)8-9)7-16-11-3-1-2-10(15)6-11/h1-6,8,16H,7H2.
What are the key properties of N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-3-chloroaniline?
N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-3-chloroaniline has a molecular weight of 337.61 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-3-chloroaniline is sourced from PubChem (CID 65348129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).