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

C9H10N4O — CID 14742846

IUPAC3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(-c2ccc(N)cc2)n[nH]c1=O
InChIInChI=1S/C9H10N4O/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,10H2,1H3,(H,12,14)
InChIKeyDNZGVCUMWHNERT-UHFFFAOYSA-N
MW190.21 g/mol
LogP0.36
Rot. Bonds1

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

3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 14742846) has the molecular formula C9H10N4O and a molecular weight of 190.21 g/mol. Its IUPAC name is 3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID14742846
Molecular FormulaC9H10N4O
Molecular Weight190.21 g/mol
Exact Mass190.09
IUPAC Name3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(-c2ccc(N)cc2)n[nH]c1=O
InChIInChI=1S/C9H10N4O/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,10H2,1H3,(H,12,14)
InChIKeyDNZGVCUMWHNERT-UHFFFAOYSA-N
XLogP0.36
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazol-5-one 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 3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazol-5-one (CID 14742846) is 3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(-c2ccc(N)cc2)n[nH]c1=O.
What is the InChIKey of 3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is DNZGVCUMWHNERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,10H2,1H3,(H,12,14).
What are the key properties of 3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazol-5-one?
3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 190.21 g/mol, XLogP of 0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 14742846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).