3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one

C11H14N4OS — CID 136812505

IUPAC3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one
SMILESCC(C)Cn1c(-c2c[nH]ccc2=O)n[nH]c1=S
InChIInChI=1S/C11H14N4OS/c1-7(2)6-15-10(13-14-11(15)17)8-5-12-4-3-9(8)16/h3-5,7H,6H2,1-2H3,(H,12,16)(H,14,17)
InChIKeyVQNAQCLPIBXLHL-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.95
Rot. Bonds3

About 3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one

3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one (PubChem CID 136812505) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one
PubChem CID136812505
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one
SMILESCC(C)Cn1c(-c2c[nH]ccc2=O)n[nH]c1=S
InChIInChI=1S/C11H14N4OS/c1-7(2)6-15-10(13-14-11(15)17)8-5-12-4-3-9(8)16/h3-5,7H,6H2,1-2H3,(H,12,16)(H,14,17)
InChIKeyVQNAQCLPIBXLHL-UHFFFAOYSA-N
XLogP1.95
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one
CID 82443160
3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390994
3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one
CID 136812997
3-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 114103145
3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1H-pyridin-4-one
CID 136812502
1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one
CID 82526822
3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 843761
3-(2-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390801
3-(1-benzofuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390949
3-(3-bromo-2-fluorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 107954498
1-(2-methylpropyl)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridin-2-one
CID 82524290
3-(3-ethylthiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390842

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one?
The IUPAC name of 3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one (CID 136812505) is 3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one.
What is the SMILES notation for 3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one?
The canonical SMILES for 3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one is CC(C)Cn1c(-c2c[nH]ccc2=O)n[nH]c1=S.
What is the InChIKey of 3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one?
The InChIKey is VQNAQCLPIBXLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-7(2)6-15-10(13-14-11(15)17)8-5-12-4-3-9(8)16/h3-5,7H,6H2,1-2H3,(H,12,16)(H,14,17).
What are the key properties of 3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one?
3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one has a molecular weight of 250.33 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one is sourced from PubChem (CID 136812505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).