3-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one

C12H12F3N3OS — CID 2743359

IUPAC3-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)Sc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3OS/c1-7(2)20-11-17-16-10(19)18(11)9-5-3-4-8(6-9)12(13,14)15/h3-7H,1-2H3,(H,16,19)
InChIKeyYIKSHDVCVAFFJR-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.08
Rot. Bonds3

About 3-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one

3-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 2743359) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is 3-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID2743359
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name3-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)Sc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3OS/c1-7(2)20-11-17-16-10(19)18(11)9-5-3-4-8(6-9)12(13,14)15/h3-7H,1-2H3,(H,16,19)
InChIKeyYIKSHDVCVAFFJR-UHFFFAOYSA-N
XLogP3.08
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-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 3-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (CID 2743359) is 3-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is CC(C)Sc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is YIKSHDVCVAFFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c1-7(2)20-11-17-16-10(19)18(11)9-5-3-4-8(6-9)12(13,14)15/h3-7H,1-2H3,(H,16,19).
What are the key properties of 3-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
3-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 303.31 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2743359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).