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

C16H13F3N4OS — CID 2764882

IUPAC3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one
SMILESCn1c(-c2cccn(Cc3cccc(C(F)(F)F)c3)c2=O)n[nH]c1=S
InChIInChI=1S/C16H13F3N4OS/c1-22-13(20-21-15(22)25)12-6-3-7-23(14(12)24)9-10-4-2-5-11(8-10)16(17,18)19/h2-8H,9H2,1H3,(H,21,25)
InChIKeyGLPBRURHADWSPB-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.37
Rot. Bonds3

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

3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one (PubChem CID 2764882) has the molecular formula C16H13F3N4OS and a molecular weight of 366.37 g/mol. Its IUPAC name is 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one
PubChem CID2764882
Molecular FormulaC16H13F3N4OS
Molecular Weight366.37 g/mol
Exact Mass366.08
IUPAC Name3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one
SMILESCn1c(-c2cccn(Cc3cccc(C(F)(F)F)c3)c2=O)n[nH]c1=S
InChIInChI=1S/C16H13F3N4OS/c1-22-13(20-21-15(22)25)12-6-3-7-23(14(12)24)9-10-4-2-5-11(8-10)16(17,18)19/h2-8H,9H2,1H3,(H,21,25)
InChIKeyGLPBRURHADWSPB-UHFFFAOYSA-N
XLogP3.37
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.37
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 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one?
The IUPAC name of 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one (CID 2764882) is 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one?
The canonical SMILES for 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one is Cn1c(-c2cccn(Cc3cccc(C(F)(F)F)c3)c2=O)n[nH]c1=S.
What is the InChIKey of 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one?
The InChIKey is GLPBRURHADWSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4OS/c1-22-13(20-21-15(22)25)12-6-3-7-23(14(12)24)9-10-4-2-5-11(8-10)16(17,18)19/h2-8H,9H2,1H3,(H,21,25).
What are the key properties of 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one?
3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one has a molecular weight of 366.37 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 2764882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).