N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline

C13H10BrClN4S — CID 115379899

IUPACN-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline
SMILESClc1ccc(-n2cncn2)c(NCc2sccc2Br)c1
InChIInChI=1S/C13H10BrClN4S/c14-10-3-4-20-13(10)6-17-11-5-9(15)1-2-12(11)19-8-16-7-18-19/h1-5,7-8,17H,6H2
InChIKeyWQLDFLOOCAPFQW-UHFFFAOYSA-N
MW369.68 g/mol
LogP4.36
Rot. Bonds4

About N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline

N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 115379899) has the molecular formula C13H10BrClN4S and a molecular weight of 369.68 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline
PubChem CID115379899
Molecular FormulaC13H10BrClN4S
Molecular Weight369.68 g/mol
Exact Mass367.95
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline
SMILESClc1ccc(-n2cncn2)c(NCc2sccc2Br)c1
InChIInChI=1S/C13H10BrClN4S/c14-10-3-4-20-13(10)6-17-11-5-9(15)1-2-12(11)19-8-16-7-18-19/h1-5,7-8,17H,6H2
InChIKeyWQLDFLOOCAPFQW-UHFFFAOYSA-N
XLogP4.36
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.68
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline 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

N-[(3-bromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 115379987
N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 115380035
5-chloro-N-ethyl-2-(1,2,4-triazol-1-yl)aniline
CID 43228690
2-N-[(3-bromothiophen-2-yl)methyl]-4-chlorobenzene-1,2-diamine
CID 115469151
N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 43231355
5-chloro-N-(1H-pyrrol-3-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline
CID 66410465
5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 60941998
5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43231643
N-[(3-bromothiophen-2-yl)methyl]-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80930025
5-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62742338
2-[[5-chloro-2-(1,2,4-triazol-1-yl)anilino]methyl]-2-methylbutan-1-ol
CID 81412888
4,5-dibromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 31527323

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline (CID 115379899) is N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline is Clc1ccc(-n2cncn2)c(NCc2sccc2Br)c1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is WQLDFLOOCAPFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN4S/c14-10-3-4-20-13(10)6-17-11-5-9(15)1-2-12(11)19-8-16-7-18-19/h1-5,7-8,17H,6H2.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline?
N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 369.68 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 115379899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).