5-[(3-methoxyphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbonitrile

C16H20N4O2 — CID 82208348

IUPAC5-[(3-methoxyphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbonitrile
SMILESCOc1cccc(OCc2c(C#N)nnn2CCC(C)C)c1
InChIInChI=1S/C16H20N4O2/c1-12(2)7-8-20-16(15(10-17)18-19-20)11-22-14-6-4-5-13(9-14)21-3/h4-6,9,12H,7-8,11H2,1-3H3
InChIKeyPEGYBQJWGAKVIV-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.78
Rot. Bonds7

About 5-[(3-methoxyphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbonitrile

5-[(3-methoxyphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbonitrile (PubChem CID 82208348) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 5-[(3-methoxyphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3-methoxyphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbonitrile
PubChem CID82208348
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name5-[(3-methoxyphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbonitrile
SMILESCOc1cccc(OCc2c(C#N)nnn2CCC(C)C)c1
InChIInChI=1S/C16H20N4O2/c1-12(2)7-8-20-16(15(10-17)18-19-20)11-22-14-6-4-5-13(9-14)21-3/h4-6,9,12H,7-8,11H2,1-3H3
InChIKeyPEGYBQJWGAKVIV-UHFFFAOYSA-N
XLogP2.78
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(3-methoxyphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbonitrile 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-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile
CID 82207275
5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile
CID 82205041
1-hexyl-5-[(2-methoxyphenoxy)methyl]triazole-4-carbonitrile
CID 94944092
1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82209175
1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid
CID 82207178
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
CID 82206051
[5-[(3-methoxyphenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
CID 82210785
5-[(2,5-dimethylphenoxy)methyl]-1-ethyltriazole-4-carbonitrile
CID 82207381
5-[(2,5-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205779
5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile
CID 82204993
1-(cyanomethyl)-5-[(2,5-dimethylphenoxy)methyl]triazole-4-carbonitrile
CID 82206562
5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205776

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbonitrile?
The IUPAC name of 5-[(3-methoxyphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbonitrile (CID 82208348) is 5-[(3-methoxyphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-[(3-methoxyphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbonitrile?
The canonical SMILES for 5-[(3-methoxyphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbonitrile is COc1cccc(OCc2c(C#N)nnn2CCC(C)C)c1.
What is the InChIKey of 5-[(3-methoxyphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbonitrile?
The InChIKey is PEGYBQJWGAKVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-12(2)7-8-20-16(15(10-17)18-19-20)11-22-14-6-4-5-13(9-14)21-3/h4-6,9,12H,7-8,11H2,1-3H3.
What are the key properties of 5-[(3-methoxyphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbonitrile?
5-[(3-methoxyphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbonitrile has a molecular weight of 300.36 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbonitrile is sourced from PubChem (CID 82208348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).