4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one

C14H18N4O2S — CID 82525591

IUPAC4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one
SMILESCc1cc(C)n(CC2CCCO2)c(=O)c1-c1nc(=S)[nH][nH]1
InChIInChI=1S/C14H18N4O2S/c1-8-6-9(2)18(7-10-4-3-5-20-10)13(19)11(8)12-15-14(21)17-16-12/h6,10H,3-5,7H2,1-2H3,(H2,15,16,17,21)
InChIKeyFIVDEWOLMKGWEE-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.09
Rot. Bonds3

About 4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one

4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one (PubChem CID 82525591) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one
PubChem CID82525591
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one
SMILESCc1cc(C)n(CC2CCCO2)c(=O)c1-c1nc(=S)[nH][nH]1
InChIInChI=1S/C14H18N4O2S/c1-8-6-9(2)18(7-10-4-3-5-20-10)13(19)11(8)12-15-14(21)17-16-12/h6,10H,3-5,7H2,1-2H3,(H2,15,16,17,21)
InChIKeyFIVDEWOLMKGWEE-UHFFFAOYSA-N
XLogP2.09
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 82466705
4-hydroxy-3-iodo-6-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 112757079
6-methyl-1-(oxolan-2-ylmethyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one
CID 82524678
6-methyl-3-(oxolan-2-ylmethyl)pyrimidin-4-one
CID 126857529
3-(4-methylphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 125461712
N-(4-acetamidophenyl)-4,6-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 91822604
4-chloro-6-methyl-3-nitro-1-[[(2R)-oxolan-2-yl]methyl]pyridin-2-one
CID 124853578
6-methyl-3-(methylaminomethyl)-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 82524714
3-(5-ethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 40514820
4-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 40619169
4,6-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)-N-(2-propan-2-yl-3H-benzimidazol-5-yl)pyridine-3-carboxamide
CID 91821636
3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 7026051

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one?
The IUPAC name of 4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one (CID 82525591) is 4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one.
What is the SMILES notation for 4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one?
The canonical SMILES for 4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one is Cc1cc(C)n(CC2CCCO2)c(=O)c1-c1nc(=S)[nH][nH]1.
What is the InChIKey of 4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one?
The InChIKey is FIVDEWOLMKGWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-8-6-9(2)18(7-10-4-3-5-20-10)13(19)11(8)12-15-14(21)17-16-12/h6,10H,3-5,7H2,1-2H3,(H2,15,16,17,21).
What are the key properties of 4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one?
4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one has a molecular weight of 306.39 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1-(oxolan-2-ylmethyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one is sourced from PubChem (CID 82525591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).