5-[2-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile

C16H9F3N4 — CID 91463828

IUPAC5-[2-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H9F3N4/c17-16(18,19)11-7-5-10(6-8-11)12-3-1-2-4-13(12)15-14(9-20)21-23-22-15/h1-8H,(H,21,22,23)
InChIKeyJSKFQGPFJPGBRA-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.03
Rot. Bonds2

About 5-[2-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile

5-[2-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 91463828) has the molecular formula C16H9F3N4 and a molecular weight of 314.27 g/mol. Its IUPAC name is 5-[2-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID91463828
Molecular FormulaC16H9F3N4
Molecular Weight314.27 g/mol
Exact Mass314.08
IUPAC Name5-[2-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H9F3N4/c17-16(18,19)11-7-5-10(6-8-11)12-3-1-2-4-13(12)15-14(9-20)21-23-22-15/h1-8H,(H,21,22,23)
InChIKeyJSKFQGPFJPGBRA-UHFFFAOYSA-N
XLogP4.03
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-Diphenyl-1,2,3-triazole
CID 613500
4-(4-isopropylphenyl)-5-cyano-2H-1,2,3-triazole
CID 44437844
US10626095, Example 53
CID 117822233
4-Phenyl-1H-1,2,3-triazole-5-carbonitrile
CID 12175099
4-(4-methylphenyl)-5-cyano-2H-1,2,3-triazole
CID 44437843
4-(4-fluorophenyl)-5-cyano-2H-1,2,3-triazole
CID 44437848
4,5-Diphenyl-1H-1,2,3-triazol-1-amine
CID 271096
4-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethynyl]-2H-triazole
CID 71498121
4-(Trifluoromethyl)-5-phenyl-1H-1,2,3-triazole
CID 100950776
4-phenyl-5-[3-(trifluoromethyl)phenyl]-2H-triazole
CID 153831717
4,5-bis[4-(trifluoromethyl)phenyl]-2H-triazole
CID 162410979
4-phenyl-5-[4-(trifluoromethyl)phenyl]-2H-triazole
CID 162411953

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[2-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile (CID 91463828) is 5-[2-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[2-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[2-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[2-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is JSKFQGPFJPGBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4/c17-16(18,19)11-7-5-10(6-8-11)12-3-1-2-4-13(12)15-14(9-20)21-23-22-15/h1-8H,(H,21,22,23).
What are the key properties of 5-[2-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
5-[2-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 314.27 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 91463828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).