5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile

C17H12F2N4 — CID 94943181

IUPAC5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
SMILESCc1ccc(Cn2nnc(C#N)c2-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H12F2N4/c1-11-2-4-12(5-3-11)10-23-17(16(9-20)21-22-23)13-6-7-14(18)15(19)8-13/h2-8H,10H2,1H3
InChIKeyGWDXDHKRIISBNE-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.45
Rot. Bonds3

About 5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile

5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile (PubChem CID 94943181) has the molecular formula C17H12F2N4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
PubChem CID94943181
Molecular FormulaC17H12F2N4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
SMILESCc1ccc(Cn2nnc(C#N)c2-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H12F2N4/c1-11-2-4-12(5-3-11)10-23-17(16(9-20)21-22-23)13-6-7-14(18)15(19)8-13/h2-8H,10H2,1H3
InChIKeyGWDXDHKRIISBNE-UHFFFAOYSA-N
XLogP3.45
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile?
The IUPAC name of 5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile (CID 94943181) is 5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile.
What is the SMILES notation for 5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile?
The canonical SMILES for 5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile is Cc1ccc(Cn2nnc(C#N)c2-c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile?
The InChIKey is GWDXDHKRIISBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4/c1-11-2-4-12(5-3-11)10-23-17(16(9-20)21-22-23)13-6-7-14(18)15(19)8-13/h2-8H,10H2,1H3.
What are the key properties of 5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile?
5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile has a molecular weight of 310.31 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile is sourced from PubChem (CID 94943181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).