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

C20H14F6N4OS — CID 142249449

IUPAC2-[[5-oxo-4-[4-propyl-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile
SMILESCCCc1ccc(-n2c(Sc3ccc(C(F)(F)F)cc3C#N)n[nH]c2=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H14F6N4OS/c1-2-3-11-4-6-15(14(8-11)20(24,25)26)30-17(31)28-29-18(30)32-16-7-5-13(19(21,22)23)9-12(16)10-27/h4-9H,2-3H2,1H3,(H,28,31)
InChIKeyGDCJFHCQQUBMAM-UHFFFAOYSA-N
MW472.41 g/mol
LogP5.57
Rot. Bonds5

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

2-[[5-oxo-4-[4-propyl-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 142249449) has the molecular formula C20H14F6N4OS and a molecular weight of 472.41 g/mol. Its IUPAC name is 2-[[5-oxo-4-[4-propyl-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[[5-oxo-4-[4-propyl-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile
PubChem CID142249449
Molecular FormulaC20H14F6N4OS
Molecular Weight472.41 g/mol
Exact Mass472.08
IUPAC Name2-[[5-oxo-4-[4-propyl-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile
SMILESCCCc1ccc(-n2c(Sc3ccc(C(F)(F)F)cc3C#N)n[nH]c2=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H14F6N4OS/c1-2-3-11-4-6-15(14(8-11)20(24,25)26)30-17(31)28-29-18(30)32-16-7-5-13(19(21,22)23)9-12(16)10-27/h4-9H,2-3H2,1H3,(H,28,31)
InChIKeyGDCJFHCQQUBMAM-UHFFFAOYSA-N
XLogP5.57
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 55.57
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-[4-propyl-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[[5-oxo-4-[4-propyl-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile (CID 142249449) is 2-[[5-oxo-4-[4-propyl-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[[5-oxo-4-[4-propyl-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[[5-oxo-4-[4-propyl-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile is CCCc1ccc(-n2c(Sc3ccc(C(F)(F)F)cc3C#N)n[nH]c2=O)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[5-oxo-4-[4-propyl-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is GDCJFHCQQUBMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N4OS/c1-2-3-11-4-6-15(14(8-11)20(24,25)26)30-17(31)28-29-18(30)32-16-7-5-13(19(21,22)23)9-12(16)10-27/h4-9H,2-3H2,1H3,(H,28,31).
What are the key properties of 2-[[5-oxo-4-[4-propyl-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile?
2-[[5-oxo-4-[4-propyl-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 472.41 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-oxo-4-[4-propyl-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 142249449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).