5-[3-[(4-fluorophenyl)methyl]-5-methylphenyl]-2H-triazole-4-carbonitrile

C17H13FN4 — CID 122477544

IUPAC5-[3-[(4-fluorophenyl)methyl]-5-methylphenyl]-2H-triazole-4-carbonitrile
SMILESCc1cc(Cc2ccc(F)cc2)cc(-c2n[nH]nc2C#N)c1
InChIInChI=1S/C17H13FN4/c1-11-6-13(8-12-2-4-15(18)5-3-12)9-14(7-11)17-16(10-19)20-22-21-17/h2-7,9H,8H2,1H3,(H,20,21,22)
InChIKeyABVZBSLGRMMZBX-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.38
Rot. Bonds3

About 5-[3-[(4-fluorophenyl)methyl]-5-methylphenyl]-2H-triazole-4-carbonitrile

5-[3-[(4-fluorophenyl)methyl]-5-methylphenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477544) has the molecular formula C17H13FN4 and a molecular weight of 292.32 g/mol. Its IUPAC name is 5-[3-[(4-fluorophenyl)methyl]-5-methylphenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(4-fluorophenyl)methyl]-5-methylphenyl]-2H-triazole-4-carbonitrile
PubChem CID122477544
Molecular FormulaC17H13FN4
Molecular Weight292.32 g/mol
Exact Mass292.11
IUPAC Name5-[3-[(4-fluorophenyl)methyl]-5-methylphenyl]-2H-triazole-4-carbonitrile
SMILESCc1cc(Cc2ccc(F)cc2)cc(-c2n[nH]nc2C#N)c1
InChIInChI=1S/C17H13FN4/c1-11-6-13(8-12-2-4-15(18)5-3-12)9-14(7-11)17-16(10-19)20-22-21-17/h2-7,9H,8H2,1H3,(H,20,21,22)
InChIKeyABVZBSLGRMMZBX-UHFFFAOYSA-N
XLogP3.38
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-fluorophenyl)methyl]-5-methylphenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(4-fluorophenyl)methyl]-5-methylphenyl]-2H-triazole-4-carbonitrile (CID 122477544) is 5-[3-[(4-fluorophenyl)methyl]-5-methylphenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(4-fluorophenyl)methyl]-5-methylphenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(4-fluorophenyl)methyl]-5-methylphenyl]-2H-triazole-4-carbonitrile is Cc1cc(Cc2ccc(F)cc2)cc(-c2n[nH]nc2C#N)c1.
What is the InChIKey of 5-[3-[(4-fluorophenyl)methyl]-5-methylphenyl]-2H-triazole-4-carbonitrile?
The InChIKey is ABVZBSLGRMMZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4/c1-11-6-13(8-12-2-4-15(18)5-3-12)9-14(7-11)17-16(10-19)20-22-21-17/h2-7,9H,8H2,1H3,(H,20,21,22).
What are the key properties of 5-[3-[(4-fluorophenyl)methyl]-5-methylphenyl]-2H-triazole-4-carbonitrile?
5-[3-[(4-fluorophenyl)methyl]-5-methylphenyl]-2H-triazole-4-carbonitrile has a molecular weight of 292.32 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-fluorophenyl)methyl]-5-methylphenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).