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

C20H15ClN4OS — CID 1473302

IUPAC1-[(3-chlorophenyl)methyl]-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
SMILESO=c1c(-c2n[nH]c(=S)n2-c2ccccc2)cccn1Cc1cccc(Cl)c1
InChIInChI=1S/C20H15ClN4OS/c21-15-7-4-6-14(12-15)13-24-11-5-10-17(19(24)26)18-22-23-20(27)25(18)16-8-2-1-3-9-16/h1-12H,13H2,(H,23,27)
InChIKeyBYQNTRCJRXYKKE-UHFFFAOYSA-N
MW394.89 g/mol
LogP4.46
Rot. Bonds4

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

1-[(3-chlorophenyl)methyl]-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one (PubChem CID 1473302) has the molecular formula C20H15ClN4OS and a molecular weight of 394.89 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
PubChem CID1473302
Molecular FormulaC20H15ClN4OS
Molecular Weight394.89 g/mol
Exact Mass394.07
IUPAC Name1-[(3-chlorophenyl)methyl]-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
SMILESO=c1c(-c2n[nH]c(=S)n2-c2ccccc2)cccn1Cc1cccc(Cl)c1
InChIInChI=1S/C20H15ClN4OS/c21-15-7-4-6-14(12-15)13-24-11-5-10-17(19(24)26)18-22-23-20(27)25(18)16-8-2-1-3-9-16/h1-12H,13H2,(H,23,27)
InChIKeyBYQNTRCJRXYKKE-UHFFFAOYSA-N
XLogP4.46
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.89
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[(3-chlorophenyl)methyl]-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one (CID 1473302) is 1-[(3-chlorophenyl)methyl]-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one is O=c1c(-c2n[nH]c(=S)n2-c2ccccc2)cccn1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The InChIKey is BYQNTRCJRXYKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4OS/c21-15-7-4-6-14(12-15)13-24-11-5-10-17(19(24)26)18-22-23-20(27)25(18)16-8-2-1-3-9-16/h1-12H,13H2,(H,23,27).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
1-[(3-chlorophenyl)methyl]-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one has a molecular weight of 394.89 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one is sourced from PubChem (CID 1473302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).