5-[4-(4-chlorophenyl)-2,3-difluorophenyl]-2H-triazole-4-carbonitrile

C15H7ClF2N4 — CID 122477439

IUPAC5-[4-(4-chlorophenyl)-2,3-difluorophenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(-c2ccc(Cl)cc2)c(F)c1F
InChIInChI=1S/C15H7ClF2N4/c16-9-3-1-8(2-4-9)10-5-6-11(14(18)13(10)17)15-12(7-19)20-22-21-15/h1-6H,(H,20,21,22)
InChIKeyRUAWXIZFIWCRMA-UHFFFAOYSA-N
MW316.70 g/mol
LogP3.94
Rot. Bonds2

About 5-[4-(4-chlorophenyl)-2,3-difluorophenyl]-2H-triazole-4-carbonitrile

5-[4-(4-chlorophenyl)-2,3-difluorophenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477439) has the molecular formula C15H7ClF2N4 and a molecular weight of 316.70 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)-2,3-difluorophenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)-2,3-difluorophenyl]-2H-triazole-4-carbonitrile
PubChem CID122477439
Molecular FormulaC15H7ClF2N4
Molecular Weight316.70 g/mol
Exact Mass316.03
IUPAC Name5-[4-(4-chlorophenyl)-2,3-difluorophenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(-c2ccc(Cl)cc2)c(F)c1F
InChIInChI=1S/C15H7ClF2N4/c16-9-3-1-8(2-4-9)10-5-6-11(14(18)13(10)17)15-12(7-19)20-22-21-15/h1-6H,(H,20,21,22)
InChIKeyRUAWXIZFIWCRMA-UHFFFAOYSA-N
XLogP3.94
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)-2,3-difluorophenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[4-(4-chlorophenyl)-2,3-difluorophenyl]-2H-triazole-4-carbonitrile (CID 122477439) is 5-[4-(4-chlorophenyl)-2,3-difluorophenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(4-chlorophenyl)-2,3-difluorophenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[4-(4-chlorophenyl)-2,3-difluorophenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1ccc(-c2ccc(Cl)cc2)c(F)c1F.
What is the InChIKey of 5-[4-(4-chlorophenyl)-2,3-difluorophenyl]-2H-triazole-4-carbonitrile?
The InChIKey is RUAWXIZFIWCRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF2N4/c16-9-3-1-8(2-4-9)10-5-6-11(14(18)13(10)17)15-12(7-19)20-22-21-15/h1-6H,(H,20,21,22).
What are the key properties of 5-[4-(4-chlorophenyl)-2,3-difluorophenyl]-2H-triazole-4-carbonitrile?
5-[4-(4-chlorophenyl)-2,3-difluorophenyl]-2H-triazole-4-carbonitrile has a molecular weight of 316.70 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)-2,3-difluorophenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).