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

C15H22N4OS — CID 82524290

IUPAC1-(2-methylpropyl)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridin-2-one
SMILESCC(C)Cn1c(C(C)C)ccc(-c2n[nH]c(=S)n2C)c1=O
InChIInChI=1S/C15H22N4OS/c1-9(2)8-19-12(10(3)4)7-6-11(14(19)20)13-16-17-15(21)18(13)5/h6-7,9-10H,8H2,1-5H3,(H,17,21)
InChIKeyQRBZOIPEYRGGNH-UHFFFAOYSA-N
MW306.44 g/mol
LogP3.09
Rot. Bonds4

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

1-(2-methylpropyl)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridin-2-one (PubChem CID 82524290) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridin-2-one
PubChem CID82524290
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name1-(2-methylpropyl)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridin-2-one
SMILESCC(C)Cn1c(C(C)C)ccc(-c2n[nH]c(=S)n2C)c1=O
InChIInChI=1S/C15H22N4OS/c1-9(2)8-19-12(10(3)4)7-6-11(14(19)20)13-16-17-15(21)18(13)5/h6-7,9-10H,8H2,1-5H3,(H,17,21)
InChIKeyQRBZOIPEYRGGNH-UHFFFAOYSA-N
XLogP3.09
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 53.09
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

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
2-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one
CID 82443366
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one
CID 82524576
2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one
CID 82443160
3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one
CID 136812505
1-(3-methoxypropyl)-6-propan-2-yl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one
CID 82524029
1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one
CID 82526822
3-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methyl-1-propan-2-ylpyridin-2-one
CID 82525259
3-(1-aminoethyl)-1-(2-methylpropyl)-6-propan-2-ylpyridin-2-one
CID 82524282
4-(2-methylpropyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 115391670
3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 843761
3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390994

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridin-2-one?
The IUPAC name of 1-(2-methylpropyl)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridin-2-one (CID 82524290) is 1-(2-methylpropyl)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridin-2-one.
What is the SMILES notation for 1-(2-methylpropyl)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridin-2-one?
The canonical SMILES for 1-(2-methylpropyl)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridin-2-one is CC(C)Cn1c(C(C)C)ccc(-c2n[nH]c(=S)n2C)c1=O.
What is the InChIKey of 1-(2-methylpropyl)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridin-2-one?
The InChIKey is QRBZOIPEYRGGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-9(2)8-19-12(10(3)4)7-6-11(14(19)20)13-16-17-15(21)18(13)5/h6-7,9-10H,8H2,1-5H3,(H,17,21).
What are the key properties of 1-(2-methylpropyl)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridin-2-one?
1-(2-methylpropyl)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridin-2-one has a molecular weight of 306.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridin-2-one is sourced from PubChem (CID 82524290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).