3-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methyl-1-propan-2-ylpyridin-2-one

C15H22N4OS — CID 82525259

IUPAC3-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methyl-1-propan-2-ylpyridin-2-one
SMILESCCCCn1c(-c2ccc(C)n(C(C)C)c2=O)n[nH]c1=S
InChIInChI=1S/C15H22N4OS/c1-5-6-9-18-13(16-17-15(18)21)12-8-7-11(4)19(10(2)3)14(12)20/h7-8,10H,5-6,9H2,1-4H3,(H,17,21)
InChIKeySJFYCUNWCIJPIR-UHFFFAOYSA-N
MW306.44 g/mol
LogP3.46
Rot. Bonds5

About 3-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methyl-1-propan-2-ylpyridin-2-one

3-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methyl-1-propan-2-ylpyridin-2-one (PubChem CID 82525259) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 3-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methyl-1-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name3-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methyl-1-propan-2-ylpyridin-2-one
PubChem CID82525259
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name3-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methyl-1-propan-2-ylpyridin-2-one
SMILESCCCCn1c(-c2ccc(C)n(C(C)C)c2=O)n[nH]c1=S
InChIInChI=1S/C15H22N4OS/c1-5-6-9-18-13(16-17-15(18)21)12-8-7-11(4)19(10(2)3)14(12)20/h7-8,10H,5-6,9H2,1-4H3,(H,17,21)
InChIKeySJFYCUNWCIJPIR-UHFFFAOYSA-N
XLogP3.46
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methyl-1-propan-2-ylpyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
CID 82527121
1-ethyl-6-propan-2-yl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
CID 82524513
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one
CID 82524576
3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-propylpyridin-2-one
CID 82526969
2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82443229
4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 165351003
4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 29071478
3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389889
4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 2219373
1-(2-methylpropyl)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridin-2-one
CID 82524290
4-butyl-3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-1H-1,2,4-triazole-5-thione
CID 82452245
1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one
CID 82526822

Frequently Asked Questions

What is the IUPAC name of 3-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methyl-1-propan-2-ylpyridin-2-one?
The IUPAC name of 3-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methyl-1-propan-2-ylpyridin-2-one (CID 82525259) is 3-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methyl-1-propan-2-ylpyridin-2-one.
What is the SMILES notation for 3-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methyl-1-propan-2-ylpyridin-2-one?
The canonical SMILES for 3-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methyl-1-propan-2-ylpyridin-2-one is CCCCn1c(-c2ccc(C)n(C(C)C)c2=O)n[nH]c1=S.
What is the InChIKey of 3-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methyl-1-propan-2-ylpyridin-2-one?
The InChIKey is SJFYCUNWCIJPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-5-6-9-18-13(16-17-15(18)21)12-8-7-11(4)19(10(2)3)14(12)20/h7-8,10H,5-6,9H2,1-4H3,(H,17,21).
What are the key properties of 3-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methyl-1-propan-2-ylpyridin-2-one?
3-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methyl-1-propan-2-ylpyridin-2-one has a molecular weight of 306.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methyl-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 82525259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).