2-(1,2,4-triazol-1-yl)aniline

C8H8N4 — CID 10749486

IUPAC2-(1,2,4-triazol-1-yl)aniline
SMILESNc1ccccc1-n1cncn1
InChIInChI=1S/C8H8N4/c9-7-3-1-2-4-8(7)12-6-10-5-11-12/h1-6H,9H2
InChIKeyZZBULULHFMWHMB-UHFFFAOYSA-N
MW160.18 g/mol
LogP0.85
Rot. Bonds1

About 2-(1,2,4-triazol-1-yl)aniline

2-(1,2,4-triazol-1-yl)aniline (PubChem CID 10749486) has the molecular formula C8H8N4 and a molecular weight of 160.18 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)aniline
PubChem CID10749486
Molecular FormulaC8H8N4
Molecular Weight160.18 g/mol
Exact Mass160.07
IUPAC Name2-(1,2,4-triazol-1-yl)aniline
SMILESNc1ccccc1-n1cncn1
InChIInChI=1S/C8H8N4/c9-7-3-1-2-4-8(7)12-6-10-5-11-12/h1-6H,9H2
InChIKeyZZBULULHFMWHMB-UHFFFAOYSA-N
XLogP0.85
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 2-(1,2,4-triazol-1-yl)aniline (CID 10749486) is 2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)aniline is Nc1ccccc1-n1cncn1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is ZZBULULHFMWHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4/c9-7-3-1-2-4-8(7)12-6-10-5-11-12/h1-6H,9H2.
What are the key properties of 2-(1,2,4-triazol-1-yl)aniline?
2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 160.18 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 10749486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).