3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C10H12ClN5OS — CID 113317092

IUPAC3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2nc(Cl)ccc2N)n[nH]c1=O
InChIInChI=1S/C10H12ClN5OS/c1-2-5-16-9(17)14-15-10(16)18-8-6(12)3-4-7(11)13-8/h3-4H,2,5,12H2,1H3,(H,14,17)
InChIKeyVGSNCZVGVXVIKT-UHFFFAOYSA-N
MW285.76 g/mol
LogP1.76
Rot. Bonds4

About 3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 113317092) has the molecular formula C10H12ClN5OS and a molecular weight of 285.76 g/mol. Its IUPAC name is 3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID113317092
Molecular FormulaC10H12ClN5OS
Molecular Weight285.76 g/mol
Exact Mass285.05
IUPAC Name3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2nc(Cl)ccc2N)n[nH]c1=O
InChIInChI=1S/C10H12ClN5OS/c1-2-5-16-9(17)14-15-10(16)18-8-6(12)3-4-7(11)13-8/h3-4H,2,5,12H2,1H3,(H,14,17)
InChIKeyVGSNCZVGVXVIKT-UHFFFAOYSA-N
XLogP1.76
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-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-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 113317092) is 3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2nc(Cl)ccc2N)n[nH]c1=O.
What is the InChIKey of 3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is VGSNCZVGVXVIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5OS/c1-2-5-16-9(17)14-15-10(16)18-8-6(12)3-4-7(11)13-8/h3-4H,2,5,12H2,1H3,(H,14,17).
What are the key properties of 3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 285.76 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 113317092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).