4-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline

C10H11BrN4 — CID 62562427

IUPAC4-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
SMILESBrc1ccc(NCCn2cncn2)cc1
InChIInChI=1S/C10H11BrN4/c11-9-1-3-10(4-2-9)13-5-6-15-8-12-7-14-15/h1-4,7-8,13H,5-6H2
InChIKeyYPLHFBNBCLXONY-UHFFFAOYSA-N
MW267.13 g/mol
LogP2.15
Rot. Bonds4

About 4-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline

4-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline (PubChem CID 62562427) has the molecular formula C10H11BrN4 and a molecular weight of 267.13 g/mol. Its IUPAC name is 4-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
PubChem CID62562427
Molecular FormulaC10H11BrN4
Molecular Weight267.13 g/mol
Exact Mass266.02
IUPAC Name4-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
SMILESBrc1ccc(NCCn2cncn2)cc1
InChIInChI=1S/C10H11BrN4/c11-9-1-3-10(4-2-9)13-5-6-15-8-12-7-14-15/h1-4,7-8,13H,5-6H2
InChIKeyYPLHFBNBCLXONY-UHFFFAOYSA-N
XLogP2.15
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline 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 4-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline?
The IUPAC name of 4-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline (CID 62562427) is 4-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline.
What is the SMILES notation for 4-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline?
The canonical SMILES for 4-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline is Brc1ccc(NCCn2cncn2)cc1.
What is the InChIKey of 4-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline?
The InChIKey is YPLHFBNBCLXONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4/c11-9-1-3-10(4-2-9)13-5-6-15-8-12-7-14-15/h1-4,7-8,13H,5-6H2.
What are the key properties of 4-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline?
4-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline has a molecular weight of 267.13 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline is sourced from PubChem (CID 62562427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).