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

C17H15F3N4OS — CID 2766600

IUPAC5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one
SMILESCCn1c(-c2ccc(=O)n(Cc3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
InChIInChI=1S/C17H15F3N4OS/c1-2-24-15(21-22-16(24)26)12-6-7-14(25)23(10-12)9-11-4-3-5-13(8-11)17(18,19)20/h3-8,10H,2,9H2,1H3,(H,22,26)
InChIKeyHQLQYALRDLZTPC-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.86
Rot. Bonds4

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

5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one (PubChem CID 2766600) has the molecular formula C17H15F3N4OS and a molecular weight of 380.40 g/mol. Its IUPAC name is 5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one
PubChem CID2766600
Molecular FormulaC17H15F3N4OS
Molecular Weight380.40 g/mol
Exact Mass380.09
IUPAC Name5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one
SMILESCCn1c(-c2ccc(=O)n(Cc3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
InChIInChI=1S/C17H15F3N4OS/c1-2-24-15(21-22-16(24)26)12-6-7-14(25)23(10-12)9-11-4-3-5-13(8-11)17(18,19)20/h3-8,10H,2,9H2,1H3,(H,22,26)
InChIKeyHQLQYALRDLZTPC-UHFFFAOYSA-N
XLogP3.86
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one?
The IUPAC name of 5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one (CID 2766600) is 5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one?
The canonical SMILES for 5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one is CCn1c(-c2ccc(=O)n(Cc3cccc(C(F)(F)F)c3)c2)n[nH]c1=S.
What is the InChIKey of 5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one?
The InChIKey is HQLQYALRDLZTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4OS/c1-2-24-15(21-22-16(24)26)12-6-7-14(25)23(10-12)9-11-4-3-5-13(8-11)17(18,19)20/h3-8,10H,2,9H2,1H3,(H,22,26).
What are the key properties of 5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one?
5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one has a molecular weight of 380.40 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 2766600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).