2-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile

C17H8F6N4OS — CID 142249468

IUPAC2-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Sc1n[nH]c(=O)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C17H8F6N4OS/c18-16(19,20)10-5-6-13(9(7-10)8-24)29-15-26-25-14(28)27(15)12-4-2-1-3-11(12)17(21,22)23/h1-7H,(H,25,28)
InChIKeyARLSFBMIOWCSPG-UHFFFAOYSA-N
MW430.33 g/mol
LogP4.62
Rot. Bonds3

About 2-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile

2-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 142249468) has the molecular formula C17H8F6N4OS and a molecular weight of 430.33 g/mol. Its IUPAC name is 2-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile
PubChem CID142249468
Molecular FormulaC17H8F6N4OS
Molecular Weight430.33 g/mol
Exact Mass430.03
IUPAC Name2-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Sc1n[nH]c(=O)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C17H8F6N4OS/c18-16(19,20)10-5-6-13(9(7-10)8-24)29-15-26-25-14(28)27(15)12-4-2-1-3-11(12)17(21,22)23/h1-7H,(H,25,28)
InChIKeyARLSFBMIOWCSPG-UHFFFAOYSA-N
XLogP4.62
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile (CID 142249468) is 2-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1Sc1n[nH]c(=O)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is ARLSFBMIOWCSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F6N4OS/c18-16(19,20)10-5-6-13(9(7-10)8-24)29-15-26-25-14(28)27(15)12-4-2-1-3-11(12)17(21,22)23/h1-7H,(H,25,28).
What are the key properties of 2-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile?
2-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 430.33 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 142249468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).