5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C19H13F3N4OS — CID 135732013

IUPAC5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccccc2)n2c(SCc3cccc(C(F)(F)F)c3)nnc2[nH]1
InChIInChI=1S/C19H13F3N4OS/c20-19(21,22)14-8-4-5-12(9-14)11-28-18-25-24-17-23-16(27)10-15(26(17)18)13-6-2-1-3-7-13/h1-10H,11H2,(H,23,24,27)
InChIKeySHGZGDZDRRLCBY-UHFFFAOYSA-N
MW402.40 g/mol
LogP4.40
Rot. Bonds4

About 5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135732013) has the molecular formula C19H13F3N4OS and a molecular weight of 402.40 g/mol. Its IUPAC name is 5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135732013
Molecular FormulaC19H13F3N4OS
Molecular Weight402.40 g/mol
Exact Mass402.08
IUPAC Name5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccccc2)n2c(SCc3cccc(C(F)(F)F)c3)nnc2[nH]1
InChIInChI=1S/C19H13F3N4OS/c20-19(21,22)14-8-4-5-12(9-14)11-28-18-25-24-17-23-16(27)10-15(26(17)18)13-6-2-1-3-7-13/h1-10H,11H2,(H,23,24,27)
InChIKeySHGZGDZDRRLCBY-UHFFFAOYSA-N
XLogP4.40
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-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-phenyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135732013) is 5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is O=c1cc(-c2ccccc2)n2c(SCc3cccc(C(F)(F)F)c3)nnc2[nH]1.
What is the InChIKey of 5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is SHGZGDZDRRLCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4OS/c20-19(21,22)14-8-4-5-12(9-14)11-28-18-25-24-17-23-16(27)10-15(26(17)18)13-6-2-1-3-7-13/h1-10H,11H2,(H,23,24,27).
What are the key properties of 5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 402.40 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135732013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).