4-[2-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]benzonitrile

C18H16N4O — CID 142800173

IUPAC4-[2-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]benzonitrile
SMILESCOc1cccc(CCn2ncnc2-c2ccc(C#N)cc2)c1
InChIInChI=1S/C18H16N4O/c1-23-17-4-2-3-14(11-17)9-10-22-18(20-13-21-22)16-7-5-15(12-19)6-8-16/h2-8,11,13H,9-10H2,1H3
InChIKeyDFOQRDRRVNHMLQ-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.07
Rot. Bonds5

About 4-[2-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]benzonitrile

4-[2-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 142800173) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[2-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]benzonitrile
PubChem CID142800173
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name4-[2-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]benzonitrile
SMILESCOc1cccc(CCn2ncnc2-c2ccc(C#N)cc2)c1
InChIInChI=1S/C18H16N4O/c1-23-17-4-2-3-14(11-17)9-10-22-18(20-13-21-22)16-7-5-15(12-19)6-8-16/h2-8,11,13H,9-10H2,1H3
InChIKeyDFOQRDRRVNHMLQ-UHFFFAOYSA-N
XLogP3.07
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-(3-methoxyphenyl)ethyl]pyrrole
CID 10679575
2-[4-(4-cyanophenyl)phenoxy]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 78759927
5-(4-butylphenyl)-1-(3-methoxyphenyl)-1,2,4-triazole
CID 67950604
4-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile
CID 66866114
4-[[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112921279
6-(4-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109372162
5-cyano-N-[(3-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 63717646
[1-[2-(3-methoxyphenyl)ethyl]imidazol-4-yl]methanol
CID 114204808
4-(3-methoxyphenoxy)benzonitrile
CID 15643687
6-[2-[(3-methoxyphenyl)methoxy]ethylamino]pyridine-3-carbonitrile
CID 133390213
2-[5-[(3-methoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
CID 86725514
4-[[(3-methoxyphenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479910

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 4-[2-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]benzonitrile (CID 142800173) is 4-[2-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]benzonitrile is COc1cccc(CCn2ncnc2-c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[2-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is DFOQRDRRVNHMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c1-23-17-4-2-3-14(11-17)9-10-22-18(20-13-21-22)16-7-5-15(12-19)6-8-16/h2-8,11,13H,9-10H2,1H3.
What are the key properties of 4-[2-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]benzonitrile?
4-[2-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 304.35 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 142800173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).