3-(4-cyanophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile

C17H11N5 — CID 45141365

IUPAC3-(4-cyanophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(-c2cc(C#N)cc(Cn3cncn3)c2)cc1
InChIInChI=1S/C17H11N5/c18-8-13-1-3-16(4-2-13)17-6-14(9-19)5-15(7-17)10-22-12-20-11-21-22/h1-7,11-12H,10H2
InChIKeyFQURLYAZXGXJHD-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.74
Rot. Bonds3

About 3-(4-cyanophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile

3-(4-cyanophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile (PubChem CID 45141365) has the molecular formula C17H11N5 and a molecular weight of 285.31 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(4-cyanophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile
PubChem CID45141365
Molecular FormulaC17H11N5
Molecular Weight285.31 g/mol
Exact Mass285.10
IUPAC Name3-(4-cyanophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(-c2cc(C#N)cc(Cn3cncn3)c2)cc1
InChIInChI=1S/C17H11N5/c18-8-13-1-3-16(4-2-13)17-6-14(9-19)5-15(7-17)10-22-12-20-11-21-22/h1-7,11-12H,10H2
InChIKeyFQURLYAZXGXJHD-UHFFFAOYSA-N
XLogP2.74
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The IUPAC name of 3-(4-cyanophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile (CID 45141365) is 3-(4-cyanophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile.
What is the SMILES notation for 3-(4-cyanophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The canonical SMILES for 3-(4-cyanophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile is N#Cc1ccc(-c2cc(C#N)cc(Cn3cncn3)c2)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The InChIKey is FQURLYAZXGXJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5/c18-8-13-1-3-16(4-2-13)17-6-14(9-19)5-15(7-17)10-22-12-20-11-21-22/h1-7,11-12H,10H2.
What are the key properties of 3-(4-cyanophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile?
3-(4-cyanophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile has a molecular weight of 285.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile is sourced from PubChem (CID 45141365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).