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

C15H11F3N4OS — CID 142249513

IUPAC3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one
SMILESNc1cc(C(F)(F)F)ccc1Sc1n[nH]c(=O)n1-c1ccccc1
InChIInChI=1S/C15H11F3N4OS/c16-15(17,18)9-6-7-12(11(19)8-9)24-14-21-20-13(23)22(14)10-4-2-1-3-5-10/h1-8H,19H2,(H,20,23)
InChIKeyLDWRUVLTBPJQCM-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.31
Rot. Bonds3

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

3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 142249513) has the molecular formula C15H11F3N4OS and a molecular weight of 352.34 g/mol. Its IUPAC name is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID142249513
Molecular FormulaC15H11F3N4OS
Molecular Weight352.34 g/mol
Exact Mass352.06
IUPAC Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one
SMILESNc1cc(C(F)(F)F)ccc1Sc1n[nH]c(=O)n1-c1ccccc1
InChIInChI=1S/C15H11F3N4OS/c16-15(17,18)9-6-7-12(11(19)8-9)24-14-21-20-13(23)22(14)10-4-2-1-3-5-10/h1-8H,19H2,(H,20,23)
InChIKeyLDWRUVLTBPJQCM-UHFFFAOYSA-N
XLogP3.31
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(isopropylthio)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-ol
CID 2743359
2,4-Dihydro-5-(2-propen-1-ylthio)-4-[3-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-3-one
CID 2743302
3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 2743962
3-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 2743301
4-[4-ethyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 10174155
1-Phenyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea
CID 14650930
3-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 141765794
4-[2-(difluoromethyl)-4-propylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 142249434
4-(2-fluorophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 142249447
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 142249464
2-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile
CID 142249468
4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one;(3Z,5Z)-2-methylhepta-1,3,5-triene
CID 142249472

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one (CID 142249513) is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one is Nc1cc(C(F)(F)F)ccc1Sc1n[nH]c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is LDWRUVLTBPJQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4OS/c16-15(17,18)9-6-7-12(11(19)8-9)24-14-21-20-13(23)22(14)10-4-2-1-3-5-10/h1-8H,19H2,(H,20,23).
What are the key properties of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one?
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 352.34 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 142249513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).