1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one

C15H22N4OS — CID 82526822

IUPAC1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one
SMILESCCC(C)n1cccc(-c2n[nH]c(=S)n2CC(C)C)c1=O
InChIInChI=1S/C15H22N4OS/c1-5-11(4)18-8-6-7-12(14(18)20)13-16-17-15(21)19(13)9-10(2)3/h6-8,10-11H,5,9H2,1-4H3,(H,17,21)
InChIKeyBFDLCWONFURXCG-UHFFFAOYSA-N
MW306.44 g/mol
LogP3.40
Rot. Bonds5

About 1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one

1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one (PubChem CID 82526822) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one.

Molecular Properties

Compound Name1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one
PubChem CID82526822
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one
SMILESCCC(C)n1cccc(-c2n[nH]c(=S)n2CC(C)C)c1=O
InChIInChI=1S/C15H22N4OS/c1-5-11(4)18-8-6-7-12(14(18)20)13-16-17-15(21)19(13)9-10(2)3/h6-8,10-11H,5,9H2,1-4H3,(H,17,21)
InChIKeyBFDLCWONFURXCG-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one with MolForge

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Related Compounds

1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
CID 82527121
3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one
CID 136812505
3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-propylpyridin-2-one
CID 82526969
3-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 114103145
3-(3-bromo-2-fluorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 107954498
2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one
CID 82443160
3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390994
3-(1-benzofuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390949
1-(2-methylpropyl)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridin-2-one
CID 82524290
3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 843761
3-(3-ethylthiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390842
4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 115390973

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one?
The IUPAC name of 1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one (CID 82526822) is 1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one.
What is the SMILES notation for 1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one?
The canonical SMILES for 1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one is CCC(C)n1cccc(-c2n[nH]c(=S)n2CC(C)C)c1=O.
What is the InChIKey of 1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one?
The InChIKey is BFDLCWONFURXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-5-11(4)18-8-6-7-12(14(18)20)13-16-17-15(21)19(13)9-10(2)3/h6-8,10-11H,5,9H2,1-4H3,(H,17,21).
What are the key properties of 1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one?
1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one has a molecular weight of 306.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one is sourced from PubChem (CID 82526822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).