3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one

C16H20N4OS — CID 24540084

IUPAC3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCCC2)cc1
InChIInChI=1S/C16H20N4OS/c1-12-4-6-13(7-5-12)15-17-18-16(22)20(15)11-8-14(21)19-9-2-3-10-19/h4-7H,2-3,8-11H2,1H3,(H,18,22)
InChIKeyFQZHWLBQUKLWRP-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.93
Rot. Bonds4

About 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 24540084) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID24540084
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCCC2)cc1
InChIInChI=1S/C16H20N4OS/c1-12-4-6-13(7-5-12)15-17-18-16(22)20(15)11-8-14(21)19-9-2-3-10-19/h4-7H,2-3,8-11H2,1H3,(H,18,22)
InChIKeyFQZHWLBQUKLWRP-UHFFFAOYSA-N
XLogP2.93
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 24540084) is 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCCC2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is FQZHWLBQUKLWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-12-4-6-13(7-5-12)15-17-18-16(22)20(15)11-8-14(21)19-9-2-3-10-19/h4-7H,2-3,8-11H2,1H3,(H,18,22).
What are the key properties of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 316.43 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 24540084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).