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

C15H22N4OS — CID 82524513

IUPAC1-ethyl-6-propan-2-yl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
SMILESCCn1c(C(C)C)ccc(-c2n[nH]c(=S)n2C(C)C)c1=O
InChIInChI=1S/C15H22N4OS/c1-6-18-12(9(2)3)8-7-11(14(18)20)13-16-17-15(21)19(13)10(4)5/h7-10H,6H2,1-5H3,(H,17,21)
InChIKeyRJQWDFSBFKRSCG-UHFFFAOYSA-N
MW306.44 g/mol
LogP3.49
Rot. Bonds4

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

1-ethyl-6-propan-2-yl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one (PubChem CID 82524513) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 1-ethyl-6-propan-2-yl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-ethyl-6-propan-2-yl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
PubChem CID82524513
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name1-ethyl-6-propan-2-yl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
SMILESCCn1c(C(C)C)ccc(-c2n[nH]c(=S)n2C(C)C)c1=O
InChIInChI=1S/C15H22N4OS/c1-6-18-12(9(2)3)8-7-11(14(18)20)13-16-17-15(21)19(13)10(4)5/h7-10H,6H2,1-5H3,(H,17,21)
InChIKeyRJQWDFSBFKRSCG-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-(2-methylpropyl)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridin-2-one
CID 82524290
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
2-ethyl-6-methyl-4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442748
3-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methyl-1-propan-2-ylpyridin-2-one
CID 82525259
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one
CID 82524576
3-(2,4-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300104
3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 978073
1-ethyl-3-(hydroxymethyl)-6-propan-2-ylpyridin-2-one
CID 82524548
4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 113300165
3-(2,5-dichlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390208
5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-propan-2-yl-1H-pyridazin-6-one
CID 82443081
1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
CID 82527121

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-propan-2-yl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The IUPAC name of 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) is 1-ethyl-6-propan-2-yl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one.
What is the SMILES notation for 1-ethyl-6-propan-2-yl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The canonical SMILES for 1-ethyl-6-propan-2-yl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one is CCn1c(C(C)C)ccc(-c2n[nH]c(=S)n2C(C)C)c1=O.
What is the InChIKey of 1-ethyl-6-propan-2-yl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The InChIKey is RJQWDFSBFKRSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-6-18-12(9(2)3)8-7-11(14(18)20)13-16-17-15(21)19(13)10(4)5/h7-10H,6H2,1-5H3,(H,17,21).
What are the key properties of 1-ethyl-6-propan-2-yl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
1-ethyl-6-propan-2-yl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one has a molecular weight of 306.44 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-propan-2-yl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one is sourced from PubChem (CID 82524513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).