1-(4-chlorophenyl)-5-(3,4-difluorophenyl)triazole-4-carbonitrile

C15H7ClF2N4 — CID 94940131

IUPAC1-(4-chlorophenyl)-5-(3,4-difluorophenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc(Cl)cc2)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C15H7ClF2N4/c16-10-2-4-11(5-3-10)22-15(14(8-19)20-21-22)9-1-6-12(17)13(18)7-9/h1-7H
InChIKeyUTRVFADSXFSDFE-UHFFFAOYSA-N
MW316.70 g/mol
LogP3.74
Rot. Bonds2

About 1-(4-chlorophenyl)-5-(3,4-difluorophenyl)triazole-4-carbonitrile

1-(4-chlorophenyl)-5-(3,4-difluorophenyl)triazole-4-carbonitrile (PubChem CID 94940131) has the molecular formula C15H7ClF2N4 and a molecular weight of 316.70 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(3,4-difluorophenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(3,4-difluorophenyl)triazole-4-carbonitrile
PubChem CID94940131
Molecular FormulaC15H7ClF2N4
Molecular Weight316.70 g/mol
Exact Mass316.03
IUPAC Name1-(4-chlorophenyl)-5-(3,4-difluorophenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc(Cl)cc2)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C15H7ClF2N4/c16-10-2-4-11(5-3-10)22-15(14(8-19)20-21-22)9-1-6-12(17)13(18)7-9/h1-7H
InChIKeyUTRVFADSXFSDFE-UHFFFAOYSA-N
XLogP3.74
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,4-difluorophenyl)-1-(3-fluorophenyl)triazole-4-carbonitrile
CID 82197102
5-(3,4-difluorophenyl)-1-(2,5-dimethylphenyl)triazole-4-carbonitrile
CID 94936082
5-(4-chlorophenyl)-1-(2-fluorophenyl)triazole-4-carbonitrile
CID 82196524
5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 94943181
5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile
CID 94937449
1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbonitrile
CID 82195388
5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197634
5-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 94937979
1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82200799
1-(4-methylphenyl)-5-pyridin-3-yltriazole-4-carbonitrile
CID 82199168
5-(2-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbonitrile
CID 82199162
1-(4-methoxyphenyl)-5-(3-methylphenyl)triazole-4-carbonitrile
CID 82196218

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-(3,4-difluorophenyl)triazole-4-carbonitrile?
The IUPAC name of 1-(4-chlorophenyl)-5-(3,4-difluorophenyl)triazole-4-carbonitrile (CID 94940131) is 1-(4-chlorophenyl)-5-(3,4-difluorophenyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(3,4-difluorophenyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)-5-(3,4-difluorophenyl)triazole-4-carbonitrile is N#Cc1nnn(-c2ccc(Cl)cc2)c1-c1ccc(F)c(F)c1.
What is the InChIKey of 1-(4-chlorophenyl)-5-(3,4-difluorophenyl)triazole-4-carbonitrile?
The InChIKey is UTRVFADSXFSDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF2N4/c16-10-2-4-11(5-3-10)22-15(14(8-19)20-21-22)9-1-6-12(17)13(18)7-9/h1-7H.
What are the key properties of 1-(4-chlorophenyl)-5-(3,4-difluorophenyl)triazole-4-carbonitrile?
1-(4-chlorophenyl)-5-(3,4-difluorophenyl)triazole-4-carbonitrile has a molecular weight of 316.70 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(3,4-difluorophenyl)triazole-4-carbonitrile is sourced from PubChem (CID 94940131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).