3-[(3-amino-4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one

C12H13ClN4OS — CID 62884774

IUPAC3-[(3-amino-4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1cc(CSc2n[nH]c(=O)n2C2CC2)ccc1Cl
InChIInChI=1S/C12H13ClN4OS/c13-9-4-1-7(5-10(9)14)6-19-12-16-15-11(18)17(12)8-2-3-8/h1,4-5,8H,2-3,6,14H2,(H,15,18)
InChIKeyPCLVGVMXYXPRBJ-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.43
Rot. Bonds4

About 3-[(3-amino-4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-[(3-amino-4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 62884774) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is 3-[(3-amino-4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3-amino-4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID62884774
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name3-[(3-amino-4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1cc(CSc2n[nH]c(=O)n2C2CC2)ccc1Cl
InChIInChI=1S/C12H13ClN4OS/c13-9-4-1-7(5-10(9)14)6-19-12-16-15-11(18)17(12)8-2-3-8/h1,4-5,8H,2-3,6,14H2,(H,15,18)
InChIKeyPCLVGVMXYXPRBJ-UHFFFAOYSA-N
XLogP2.43
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3-amino-4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-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-[(3-amino-4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3-amino-4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 62884774) is 3-[(3-amino-4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3-amino-4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3-amino-4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is Nc1cc(CSc2n[nH]c(=O)n2C2CC2)ccc1Cl.
What is the InChIKey of 3-[(3-amino-4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is PCLVGVMXYXPRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c13-9-4-1-7(5-10(9)14)6-19-12-16-15-11(18)17(12)8-2-3-8/h1,4-5,8H,2-3,6,14H2,(H,15,18).
What are the key properties of 3-[(3-amino-4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[(3-amino-4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 296.78 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62884774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).