2-(2H-triazol-4-yl)aniline

C8H8N4 — CID 19702149

IUPAC2-(2H-triazol-4-yl)aniline
SMILESNc1ccccc1-c1cn[nH]n1
InChIInChI=1S/C8H8N4/c9-7-4-2-1-3-6(7)8-5-10-12-11-8/h1-5H,9H2,(H,10,11,12)
InChIKeyJPJQVQXZTYHISZ-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.05
Rot. Bonds1

About 2-(2H-triazol-4-yl)aniline

2-(2H-triazol-4-yl)aniline (PubChem CID 19702149) has the molecular formula C8H8N4 and a molecular weight of 160.18 g/mol. Its IUPAC name is 2-(2H-triazol-4-yl)aniline.

Molecular Properties

Compound Name2-(2H-triazol-4-yl)aniline
PubChem CID19702149
Molecular FormulaC8H8N4
Molecular Weight160.18 g/mol
Exact Mass160.07
IUPAC Name2-(2H-triazol-4-yl)aniline
SMILESNc1ccccc1-c1cn[nH]n1
InChIInChI=1S/C8H8N4/c9-7-4-2-1-3-6(7)8-5-10-12-11-8/h1-5H,9H2,(H,10,11,12)
InChIKeyJPJQVQXZTYHISZ-UHFFFAOYSA-N
XLogP1.05
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2H-triazol-4-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

Frequently Asked Questions

What is the IUPAC name of 2-(2H-triazol-4-yl)aniline?
The IUPAC name of 2-(2H-triazol-4-yl)aniline (CID 19702149) is 2-(2H-triazol-4-yl)aniline.
What is the SMILES notation for 2-(2H-triazol-4-yl)aniline?
The canonical SMILES for 2-(2H-triazol-4-yl)aniline is Nc1ccccc1-c1cn[nH]n1.
What is the InChIKey of 2-(2H-triazol-4-yl)aniline?
The InChIKey is JPJQVQXZTYHISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4/c9-7-4-2-1-3-6(7)8-5-10-12-11-8/h1-5H,9H2,(H,10,11,12).
What are the key properties of 2-(2H-triazol-4-yl)aniline?
2-(2H-triazol-4-yl)aniline has a molecular weight of 160.18 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-triazol-4-yl)aniline is sourced from PubChem (CID 19702149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).