3-(2-amino-4-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C12H16N4OS — CID 55129231

IUPAC3-(2-amino-4-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Sc2n[nH]c(=O)n2C(C)C)c(N)c1
InChIInChI=1S/C12H16N4OS/c1-7(2)16-11(17)14-15-12(16)18-10-5-4-8(3)6-9(10)13/h4-7H,13H2,1-3H3,(H,14,17)
InChIKeyGPJOYTQLNGGGGU-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.19
Rot. Bonds3

About 3-(2-amino-4-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-(2-amino-4-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 55129231) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-(2-amino-4-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-4-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID55129231
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name3-(2-amino-4-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Sc2n[nH]c(=O)n2C(C)C)c(N)c1
InChIInChI=1S/C12H16N4OS/c1-7(2)16-11(17)14-15-12(16)18-10-5-4-8(3)6-9(10)13/h4-7H,13H2,1-3H3,(H,14,17)
InChIKeyGPJOYTQLNGGGGU-UHFFFAOYSA-N
XLogP2.19
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-amino-4-methylphenyl)sulfanyl-4-propan-2-yl-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-(2-amino-4-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-4-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 55129231) is 3-(2-amino-4-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-4-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-4-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is Cc1ccc(Sc2n[nH]c(=O)n2C(C)C)c(N)c1.
What is the InChIKey of 3-(2-amino-4-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is GPJOYTQLNGGGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-7(2)16-11(17)14-15-12(16)18-10-5-4-8(3)6-9(10)13/h4-7H,13H2,1-3H3,(H,14,17).
What are the key properties of 3-(2-amino-4-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(2-amino-4-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 264.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55129231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).