4-[1-(4-cyanophenyl)-1-(1,2,4-triazol-1-yl)ethyl]benzonitrile

C18H13N5 — CID 15079869

IUPAC4-[1-(4-cyanophenyl)-1-(1,2,4-triazol-1-yl)ethyl]benzonitrile
SMILESCC(c1ccc(C#N)cc1)(c1ccc(C#N)cc1)n1cncn1
InChIInChI=1S/C18H13N5/c1-18(23-13-21-12-22-23,16-6-2-14(10-19)3-7-16)17-8-4-15(11-20)5-9-17/h2-9,12-13H,1H3
InChIKeyILTGZTHDMZHADB-UHFFFAOYSA-N
MW299.34 g/mol
LogP2.83
Rot. Bonds3

About 4-[1-(4-cyanophenyl)-1-(1,2,4-triazol-1-yl)ethyl]benzonitrile

4-[1-(4-cyanophenyl)-1-(1,2,4-triazol-1-yl)ethyl]benzonitrile (PubChem CID 15079869) has the molecular formula C18H13N5 and a molecular weight of 299.34 g/mol. Its IUPAC name is 4-[1-(4-cyanophenyl)-1-(1,2,4-triazol-1-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-cyanophenyl)-1-(1,2,4-triazol-1-yl)ethyl]benzonitrile
PubChem CID15079869
Molecular FormulaC18H13N5
Molecular Weight299.34 g/mol
Exact Mass299.12
IUPAC Name4-[1-(4-cyanophenyl)-1-(1,2,4-triazol-1-yl)ethyl]benzonitrile
SMILESCC(c1ccc(C#N)cc1)(c1ccc(C#N)cc1)n1cncn1
InChIInChI=1S/C18H13N5/c1-18(23-13-21-12-22-23,16-6-2-14(10-19)3-7-16)17-8-4-15(11-20)5-9-17/h2-9,12-13H,1H3
InChIKeyILTGZTHDMZHADB-UHFFFAOYSA-N
XLogP2.83
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-cyanophenyl)-1-(1,2,4-triazol-1-yl)ethyl]benzonitrile?
The IUPAC name of 4-[1-(4-cyanophenyl)-1-(1,2,4-triazol-1-yl)ethyl]benzonitrile (CID 15079869) is 4-[1-(4-cyanophenyl)-1-(1,2,4-triazol-1-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(4-cyanophenyl)-1-(1,2,4-triazol-1-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(4-cyanophenyl)-1-(1,2,4-triazol-1-yl)ethyl]benzonitrile is CC(c1ccc(C#N)cc1)(c1ccc(C#N)cc1)n1cncn1.
What is the InChIKey of 4-[1-(4-cyanophenyl)-1-(1,2,4-triazol-1-yl)ethyl]benzonitrile?
The InChIKey is ILTGZTHDMZHADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5/c1-18(23-13-21-12-22-23,16-6-2-14(10-19)3-7-16)17-8-4-15(11-20)5-9-17/h2-9,12-13H,1H3.
What are the key properties of 4-[1-(4-cyanophenyl)-1-(1,2,4-triazol-1-yl)ethyl]benzonitrile?
4-[1-(4-cyanophenyl)-1-(1,2,4-triazol-1-yl)ethyl]benzonitrile has a molecular weight of 299.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-cyanophenyl)-1-(1,2,4-triazol-1-yl)ethyl]benzonitrile is sourced from PubChem (CID 15079869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).