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

C15H14N4OS — CID 82519961

IUPAC6-(2,5-dimethylphenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridin-2-one
SMILESCc1ccc(C)c(-c2ccc(-c3nc(=S)[nH][nH]3)c(=O)[nH]2)c1
InChIInChI=1S/C15H14N4OS/c1-8-3-4-9(2)11(7-8)12-6-5-10(14(20)16-12)13-17-15(21)19-18-13/h3-7H,1-2H3,(H,16,20)(H2,17,18,19,21)
InChIKeyHFEAACOLWYKKAE-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.11
Rot. Bonds2

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

6-(2,5-dimethylphenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridin-2-one (PubChem CID 82519961) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 6-(2,5-dimethylphenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-(2,5-dimethylphenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridin-2-one
PubChem CID82519961
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name6-(2,5-dimethylphenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridin-2-one
SMILESCc1ccc(C)c(-c2ccc(-c3nc(=S)[nH][nH]3)c(=O)[nH]2)c1
InChIInChI=1S/C15H14N4OS/c1-8-3-4-9(2)11(7-8)12-6-5-10(14(20)16-12)13-17-15(21)19-18-13/h3-7H,1-2H3,(H,16,20)(H2,17,18,19,21)
InChIKeyHFEAACOLWYKKAE-UHFFFAOYSA-N
XLogP3.11
TPSA77.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-5-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridazin-6-one
CID 82445563
5-(2-bromo-5-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 81112656
5-(5-methyl-2-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 65462227
5-(2-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 726995
6-(2,5-dimethylphenyl)-4-sulfanylidene-1H-pyrimidin-2-one
CID 121206466
2-methyl-6-(4-methylphenyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82443821
5-(6-tert-butyl-2-methyl-3-pyridinyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82452186
4-(2,5-dimethylphenyl)-3H-1,3-thiazol-2-one
CID 11084984
3-[(cyclopropylamino)methyl]-6-(2,5-dimethylphenyl)-1H-pyridin-2-one
CID 82519976
2-(2,5-dimethylphenyl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 63613309
5-(4-methylthiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 79808399
5-(3-chloro-4-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 63194871

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylphenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridin-2-one?
The IUPAC name of 6-(2,5-dimethylphenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridin-2-one (CID 82519961) is 6-(2,5-dimethylphenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridin-2-one.
What is the SMILES notation for 6-(2,5-dimethylphenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridin-2-one?
The canonical SMILES for 6-(2,5-dimethylphenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridin-2-one is Cc1ccc(C)c(-c2ccc(-c3nc(=S)[nH][nH]3)c(=O)[nH]2)c1.
What is the InChIKey of 6-(2,5-dimethylphenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridin-2-one?
The InChIKey is HFEAACOLWYKKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-8-3-4-9(2)11(7-8)12-6-5-10(14(20)16-12)13-17-15(21)19-18-13/h3-7H,1-2H3,(H,16,20)(H2,17,18,19,21).
What are the key properties of 6-(2,5-dimethylphenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridin-2-one?
6-(2,5-dimethylphenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridin-2-one has a molecular weight of 298.37 g/mol, XLogP of 3.11, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylphenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridin-2-one is sourced from PubChem (CID 82519961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).