1-cyclopropyl-4,6-dimethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one

C15H20N4OS — CID 82526058

IUPAC1-cyclopropyl-4,6-dimethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
SMILESCc1cc(C)n(C2CC2)c(=O)c1-c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C15H20N4OS/c1-8(2)18-13(16-17-15(18)21)12-9(3)7-10(4)19(14(12)20)11-5-6-11/h7-8,11H,5-6H2,1-4H3,(H,17,21)
InChIKeyXFYIYWMWYFASDS-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.30
Rot. Bonds3

About 1-cyclopropyl-4,6-dimethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one

1-cyclopropyl-4,6-dimethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one (PubChem CID 82526058) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-cyclopropyl-4,6-dimethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-cyclopropyl-4,6-dimethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
PubChem CID82526058
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name1-cyclopropyl-4,6-dimethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
SMILESCc1cc(C)n(C2CC2)c(=O)c1-c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C15H20N4OS/c1-8(2)18-13(16-17-15(18)21)12-9(3)7-10(4)19(14(12)20)11-5-6-11/h7-8,11H,5-6H2,1-4H3,(H,17,21)
InChIKeyXFYIYWMWYFASDS-UHFFFAOYSA-N
XLogP3.30
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-cyclopropyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82423513
3-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82815406
3-(3,5-dichlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300145
3-(4-bromo-2,6-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300114
1-ethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82523250
1-cyclopentyl-4,6-dimethyl-3-[2-(methylamino)-1,3-thiazol-4-yl]pyridin-2-one
CID 82525740
2-ethyl-6-methyl-4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442748
1-cyclopropyl-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one
CID 82522440
4-cyclopropyl-3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione
CID 115390413
3-(3-hydroxy-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300569
3-(3-fluoro-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390189
1-cyclopropyl-3-(hydroxymethyl)-4,6-dimethylpyridin-2-one
CID 82526094

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4,6-dimethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The IUPAC name of 1-cyclopropyl-4,6-dimethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one (CID 82526058) is 1-cyclopropyl-4,6-dimethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one.
What is the SMILES notation for 1-cyclopropyl-4,6-dimethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The canonical SMILES for 1-cyclopropyl-4,6-dimethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one is Cc1cc(C)n(C2CC2)c(=O)c1-c1n[nH]c(=S)n1C(C)C.
What is the InChIKey of 1-cyclopropyl-4,6-dimethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The InChIKey is XFYIYWMWYFASDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-8(2)18-13(16-17-15(18)21)12-9(3)7-10(4)19(14(12)20)11-5-6-11/h7-8,11H,5-6H2,1-4H3,(H,17,21).
What are the key properties of 1-cyclopropyl-4,6-dimethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
1-cyclopropyl-4,6-dimethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one has a molecular weight of 304.42 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4,6-dimethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one is sourced from PubChem (CID 82526058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).