4-[(4-cyanophenyl)-(4-phenyltriazol-1-yl)methyl]benzonitrile

C23H15N5 — CID 54770891

IUPAC4-[(4-cyanophenyl)-(4-phenyltriazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccc(C#N)cc2)n2cc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C23H15N5/c24-14-17-6-10-20(11-7-17)23(21-12-8-18(15-25)9-13-21)28-16-22(26-27-28)19-4-2-1-3-5-19/h1-13,16,23H
InChIKeyOBPKMGPMHYWABC-UHFFFAOYSA-N
MW361.41 g/mol
LogP4.33
Rot. Bonds4

About 4-[(4-cyanophenyl)-(4-phenyltriazol-1-yl)methyl]benzonitrile

4-[(4-cyanophenyl)-(4-phenyltriazol-1-yl)methyl]benzonitrile (PubChem CID 54770891) has the molecular formula C23H15N5 and a molecular weight of 361.41 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)-(4-phenyltriazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyanophenyl)-(4-phenyltriazol-1-yl)methyl]benzonitrile
PubChem CID54770891
Molecular FormulaC23H15N5
Molecular Weight361.41 g/mol
Exact Mass361.13
IUPAC Name4-[(4-cyanophenyl)-(4-phenyltriazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccc(C#N)cc2)n2cc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C23H15N5/c24-14-17-6-10-20(11-7-17)23(21-12-8-18(15-25)9-13-21)28-16-22(26-27-28)19-4-2-1-3-5-19/h1-13,16,23H
InChIKeyOBPKMGPMHYWABC-UHFFFAOYSA-N
XLogP4.33
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)-(4-phenyltriazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-cyanophenyl)-(4-phenyltriazol-1-yl)methyl]benzonitrile (CID 54770891) is 4-[(4-cyanophenyl)-(4-phenyltriazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-cyanophenyl)-(4-phenyltriazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-cyanophenyl)-(4-phenyltriazol-1-yl)methyl]benzonitrile is N#Cc1ccc(C(c2ccc(C#N)cc2)n2cc(-c3ccccc3)nn2)cc1.
What is the InChIKey of 4-[(4-cyanophenyl)-(4-phenyltriazol-1-yl)methyl]benzonitrile?
The InChIKey is OBPKMGPMHYWABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5/c24-14-17-6-10-20(11-7-17)23(21-12-8-18(15-25)9-13-21)28-16-22(26-27-28)19-4-2-1-3-5-19/h1-13,16,23H.
What are the key properties of 4-[(4-cyanophenyl)-(4-phenyltriazol-1-yl)methyl]benzonitrile?
4-[(4-cyanophenyl)-(4-phenyltriazol-1-yl)methyl]benzonitrile has a molecular weight of 361.41 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)-(4-phenyltriazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 54770891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).