5-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chlorophenyl]-2H-triazole-4-carbonitrile

C17H7ClF6N4 — CID 90468610

IUPAC5-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chlorophenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(Cl)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H7ClF6N4/c18-13-4-8(1-10(5-13)15-14(7-25)26-28-27-15)9-2-11(16(19,20)21)6-12(3-9)17(22,23)24/h1-6H,(H,26,27,28)
InChIKeyLCLJYLXMZOGCQZ-UHFFFAOYSA-N
MW416.71 g/mol
LogP5.70
Rot. Bonds2

About 5-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chlorophenyl]-2H-triazole-4-carbonitrile

5-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chlorophenyl]-2H-triazole-4-carbonitrile (PubChem CID 90468610) has the molecular formula C17H7ClF6N4 and a molecular weight of 416.71 g/mol. Its IUPAC name is 5-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chlorophenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chlorophenyl]-2H-triazole-4-carbonitrile
PubChem CID90468610
Molecular FormulaC17H7ClF6N4
Molecular Weight416.71 g/mol
Exact Mass416.03
IUPAC Name5-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chlorophenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(Cl)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H7ClF6N4/c18-13-4-8(1-10(5-13)15-14(7-25)26-28-27-15)9-2-11(16(19,20)21)6-12(3-9)17(22,23)24/h1-6H,(H,26,27,28)
InChIKeyLCLJYLXMZOGCQZ-UHFFFAOYSA-N
XLogP5.70
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.71
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chlorophenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chlorophenyl]-2H-triazole-4-carbonitrile (CID 90468610) is 5-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chlorophenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chlorophenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chlorophenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(Cl)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chlorophenyl]-2H-triazole-4-carbonitrile?
The InChIKey is LCLJYLXMZOGCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7ClF6N4/c18-13-4-8(1-10(5-13)15-14(7-25)26-28-27-15)9-2-11(16(19,20)21)6-12(3-9)17(22,23)24/h1-6H,(H,26,27,28).
What are the key properties of 5-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chlorophenyl]-2H-triazole-4-carbonitrile?
5-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chlorophenyl]-2H-triazole-4-carbonitrile has a molecular weight of 416.71 g/mol, XLogP of 5.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chlorophenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 90468610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).