4-[[4-(phenoxymethyl)triazol-1-yl]methyl]benzonitrile

C17H14N4O — CID 54771792

IUPAC4-[[4-(phenoxymethyl)triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(COc3ccccc3)nn2)cc1
InChIInChI=1S/C17H14N4O/c18-10-14-6-8-15(9-7-14)11-21-12-16(19-20-21)13-22-17-4-2-1-3-5-17/h1-9,12H,11,13H2
InChIKeyYTGXEVQYVDXBLB-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.78
Rot. Bonds5

About 4-[[4-(phenoxymethyl)triazol-1-yl]methyl]benzonitrile

4-[[4-(phenoxymethyl)triazol-1-yl]methyl]benzonitrile (PubChem CID 54771792) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 4-[[4-(phenoxymethyl)triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(phenoxymethyl)triazol-1-yl]methyl]benzonitrile
PubChem CID54771792
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name4-[[4-(phenoxymethyl)triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(COc3ccccc3)nn2)cc1
InChIInChI=1S/C17H14N4O/c18-10-14-6-8-15(9-7-14)11-21-12-16(19-20-21)13-22-17-4-2-1-3-5-17/h1-9,12H,11,13H2
InChIKeyYTGXEVQYVDXBLB-UHFFFAOYSA-N
XLogP2.78
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(phenoxymethyl)triazol-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(phenoxymethyl)triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(phenoxymethyl)triazol-1-yl]methyl]benzonitrile (CID 54771792) is 4-[[4-(phenoxymethyl)triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(phenoxymethyl)triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(phenoxymethyl)triazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cc(COc3ccccc3)nn2)cc1.
What is the InChIKey of 4-[[4-(phenoxymethyl)triazol-1-yl]methyl]benzonitrile?
The InChIKey is YTGXEVQYVDXBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c18-10-14-6-8-15(9-7-14)11-21-12-16(19-20-21)13-22-17-4-2-1-3-5-17/h1-9,12H,11,13H2.
What are the key properties of 4-[[4-(phenoxymethyl)triazol-1-yl]methyl]benzonitrile?
4-[[4-(phenoxymethyl)triazol-1-yl]methyl]benzonitrile has a molecular weight of 290.33 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(phenoxymethyl)triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 54771792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).