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

C8H8N4 — CID 6492920

IUPAC4-(1,2,4-triazol-4-yl)aniline
SMILESNc1ccc(-n2cnnc2)cc1
InChIInChI=1S/C8H8N4/c9-7-1-3-8(4-2-7)12-5-10-11-6-12/h1-6H,9H2
InChIKeyIIPIRJPTGGFWIE-UHFFFAOYSA-N
MW160.18 g/mol
LogP0.85
Rot. Bonds1

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

4-(1,2,4-triazol-4-yl)aniline (PubChem CID 6492920) has the molecular formula C8H8N4 and a molecular weight of 160.18 g/mol. Its IUPAC name is 4-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound Name4-(1,2,4-triazol-4-yl)aniline
PubChem CID6492920
Molecular FormulaC8H8N4
Molecular Weight160.18 g/mol
Exact Mass160.07
IUPAC Name4-(1,2,4-triazol-4-yl)aniline
SMILESNc1ccc(-n2cnnc2)cc1
InChIInChI=1S/C8H8N4/c9-7-1-3-8(4-2-7)12-5-10-11-6-12/h1-6H,9H2
InChIKeyIIPIRJPTGGFWIE-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of 4-(1,2,4-triazol-4-yl)aniline (CID 6492920) is 4-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for 4-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for 4-(1,2,4-triazol-4-yl)aniline is Nc1ccc(-n2cnnc2)cc1.
What is the InChIKey of 4-(1,2,4-triazol-4-yl)aniline?
The InChIKey is IIPIRJPTGGFWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4/c9-7-1-3-8(4-2-7)12-5-10-11-6-12/h1-6H,9H2.
What are the key properties of 4-(1,2,4-triazol-4-yl)aniline?
4-(1,2,4-triazol-4-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 4-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 6492920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).