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

C16H9F3N4 — CID 57489801

IUPAC5-[4-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H9F3N4/c17-16(18,19)13-7-5-11(6-8-13)10-1-3-12(4-2-10)15-14(9-20)21-23-22-15/h1-8H,(H,21,22,23)
InChIKeyALWMWJOOTDRXSJ-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.03
Rot. Bonds2

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

5-[4-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 57489801) has the molecular formula C16H9F3N4 and a molecular weight of 314.27 g/mol. Its IUPAC name is 5-[4-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID57489801
Molecular FormulaC16H9F3N4
Molecular Weight314.27 g/mol
Exact Mass314.08
IUPAC Name5-[4-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H9F3N4/c17-16(18,19)13-7-5-11(6-8-13)10-1-3-12(4-2-10)15-14(9-20)21-23-22-15/h1-8H,(H,21,22,23)
InChIKeyALWMWJOOTDRXSJ-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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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[4-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile (CID 57489801) is 5-[4-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[4-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 5-[4-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is ALWMWJOOTDRXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4/c17-16(18,19)13-7-5-11(6-8-13)10-1-3-12(4-2-10)15-14(9-20)21-23-22-15/h1-8H,(H,21,22,23).
What are the key properties of 5-[4-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
5-[4-[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-[4-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 57489801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).