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

C16H10F6N4OS — CID 142249464

IUPAC3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESNc1cc(C(F)(F)F)ccc1Sc1n[nH]c(=O)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C16H10F6N4OS/c17-15(18,19)8-5-6-12(10(23)7-8)28-14-25-24-13(27)26(14)11-4-2-1-3-9(11)16(20,21)22/h1-7H,23H2,(H,24,27)
InChIKeyQCOQWKWRYVDHSC-UHFFFAOYSA-N
MW420.34 g/mol
LogP4.33
Rot. Bonds3

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

3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 142249464) has the molecular formula C16H10F6N4OS and a molecular weight of 420.34 g/mol. Its IUPAC name is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID142249464
Molecular FormulaC16H10F6N4OS
Molecular Weight420.34 g/mol
Exact Mass420.05
IUPAC Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESNc1cc(C(F)(F)F)ccc1Sc1n[nH]c(=O)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C16H10F6N4OS/c17-15(18,19)8-5-6-12(10(23)7-8)28-14-25-24-13(27)26(14)11-4-2-1-3-9(11)16(20,21)22/h1-7H,23H2,(H,24,27)
InChIKeyQCOQWKWRYVDHSC-UHFFFAOYSA-N
XLogP4.33
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (CID 142249464) is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is Nc1cc(C(F)(F)F)ccc1Sc1n[nH]c(=O)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is QCOQWKWRYVDHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N4OS/c17-15(18,19)8-5-6-12(10(23)7-8)28-14-25-24-13(27)26(14)11-4-2-1-3-9(11)16(20,21)22/h1-7H,23H2,(H,24,27).
What are the key properties of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 420.34 g/mol, XLogP of 4.33, 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-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 142249464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).