1-[(4-chlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one

C17H15ClN4OS — CID 2766629

IUPAC1-[(4-chlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
SMILESC=CCn1c(-c2cccn(Cc3ccc(Cl)cc3)c2=O)n[nH]c1=S
InChIInChI=1S/C17H15ClN4OS/c1-2-9-22-15(19-20-17(22)24)14-4-3-10-21(16(14)23)11-12-5-7-13(18)8-6-12/h2-8,10H,1,9,11H2,(H,20,24)
InChIKeyXIWFDQQXVIIRNY-UHFFFAOYSA-N
MW358.85 g/mol
LogP3.66
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one

1-[(4-chlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one (PubChem CID 2766629) has the molecular formula C17H15ClN4OS and a molecular weight of 358.85 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
PubChem CID2766629
Molecular FormulaC17H15ClN4OS
Molecular Weight358.85 g/mol
Exact Mass358.07
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
SMILESC=CCn1c(-c2cccn(Cc3ccc(Cl)cc3)c2=O)n[nH]c1=S
InChIInChI=1S/C17H15ClN4OS/c1-2-9-22-15(19-20-17(22)24)14-4-3-10-21(16(14)23)11-12-5-7-13(18)8-6-12/h2-8,10H,1,9,11H2,(H,20,24)
InChIKeyXIWFDQQXVIIRNY-UHFFFAOYSA-N
XLogP3.66
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one (CID 2766629) is 1-[(4-chlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one is C=CCn1c(-c2cccn(Cc3ccc(Cl)cc3)c2=O)n[nH]c1=S.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The InChIKey is XIWFDQQXVIIRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4OS/c1-2-9-22-15(19-20-17(22)24)14-4-3-10-21(16(14)23)11-12-5-7-13(18)8-6-12/h2-8,10H,1,9,11H2,(H,20,24).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
1-[(4-chlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one has a molecular weight of 358.85 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one is sourced from PubChem (CID 2766629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).