4-(3-aminophenyl)-1H-1,2,4-triazol-5-one

C8H8N4O — CID 24694809

IUPAC4-(3-aminophenyl)-1H-1,2,4-triazol-5-one
SMILESNc1cccc(-n2cn[nH]c2=O)c1
InChIInChI=1S/C8H8N4O/c9-6-2-1-3-7(4-6)12-5-10-11-8(12)13/h1-5H,9H2,(H,11,13)
InChIKeyYAJUDAWYSQPFKK-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.14
Rot. Bonds1

About 4-(3-aminophenyl)-1H-1,2,4-triazol-5-one

4-(3-aminophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 24694809) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 4-(3-aminophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-aminophenyl)-1H-1,2,4-triazol-5-one
PubChem CID24694809
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name4-(3-aminophenyl)-1H-1,2,4-triazol-5-one
SMILESNc1cccc(-n2cn[nH]c2=O)c1
InChIInChI=1S/C8H8N4O/c9-6-2-1-3-7(4-6)12-5-10-11-8(12)13/h1-5H,9H2,(H,11,13)
InChIKeyYAJUDAWYSQPFKK-UHFFFAOYSA-N
XLogP0.14
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.14
H-Bond Donors ≤ 52
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 4-(3-aminophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-aminophenyl)-1H-1,2,4-triazol-5-one (CID 24694809) is 4-(3-aminophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-aminophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-aminophenyl)-1H-1,2,4-triazol-5-one is Nc1cccc(-n2cn[nH]c2=O)c1.
What is the InChIKey of 4-(3-aminophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is YAJUDAWYSQPFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c9-6-2-1-3-7(4-6)12-5-10-11-8(12)13/h1-5H,9H2,(H,11,13).
What are the key properties of 4-(3-aminophenyl)-1H-1,2,4-triazol-5-one?
4-(3-aminophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 176.18 g/mol, XLogP of 0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 24694809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).