3-(2-aminophenyl)-1,2,4-triazol-4-amine

C8H9N5 — CID 5243645

IUPAC3-(2-aminophenyl)-1,2,4-triazol-4-amine
SMILESNc1ccccc1-c1nncn1N
InChIInChI=1S/C8H9N5/c9-7-4-2-1-3-6(7)8-12-11-5-13(8)10/h1-5H,9-10H2
InChIKeyFNAVVEKCYOCNPB-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.24
Rot. Bonds1

About 3-(2-aminophenyl)-1,2,4-triazol-4-amine

3-(2-aminophenyl)-1,2,4-triazol-4-amine (PubChem CID 5243645) has the molecular formula C8H9N5 and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-aminophenyl)-1,2,4-triazol-4-amine
PubChem CID5243645
Molecular FormulaC8H9N5
Molecular Weight175.19 g/mol
Exact Mass175.09
IUPAC Name3-(2-aminophenyl)-1,2,4-triazol-4-amine
SMILESNc1ccccc1-c1nncn1N
InChIInChI=1S/C8H9N5/c9-7-4-2-1-3-6(7)8-12-11-5-13(8)10/h1-5H,9-10H2
InChIKeyFNAVVEKCYOCNPB-UHFFFAOYSA-N
XLogP0.24
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-aminophenyl)-1,2,4-triazol-4-amine (CID 5243645) is 3-(2-aminophenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-aminophenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-aminophenyl)-1,2,4-triazol-4-amine is Nc1ccccc1-c1nncn1N.
What is the InChIKey of 3-(2-aminophenyl)-1,2,4-triazol-4-amine?
The InChIKey is FNAVVEKCYOCNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5/c9-7-4-2-1-3-6(7)8-12-11-5-13(8)10/h1-5H,9-10H2.
What are the key properties of 3-(2-aminophenyl)-1,2,4-triazol-4-amine?
3-(2-aminophenyl)-1,2,4-triazol-4-amine has a molecular weight of 175.19 g/mol, XLogP of 0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 5243645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).