3-[(4-benzylphenoxy)methyl]-4-methyl-1,2,4-triazole

C17H17N3O — CID 75399249

IUPAC3-[(4-benzylphenoxy)methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1COc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C17H17N3O/c1-20-13-18-19-17(20)12-21-16-9-7-15(8-10-16)11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3
InChIKeyNDYOQRCSLBBXLM-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.98
Rot. Bonds5

About 3-[(4-benzylphenoxy)methyl]-4-methyl-1,2,4-triazole

3-[(4-benzylphenoxy)methyl]-4-methyl-1,2,4-triazole (PubChem CID 75399249) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[(4-benzylphenoxy)methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-benzylphenoxy)methyl]-4-methyl-1,2,4-triazole
PubChem CID75399249
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name3-[(4-benzylphenoxy)methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1COc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C17H17N3O/c1-20-13-18-19-17(20)12-21-16-9-7-15(8-10-16)11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3
InChIKeyNDYOQRCSLBBXLM-UHFFFAOYSA-N
XLogP2.98
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(4-benzylphenoxy)methyl]-4-methyl-1,2,4-triazole 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-(4-benzylphenoxy)ethyl]-1H-1,2,4-triazole
CID 976124
1-[2-(4-Phenylmethoxyphenoxy)ethyl]-1,2,4-triazole
CID 976289
1-[3-(4-Phenylphenoxy)propyl]-1,2,4-triazole
CID 2199160
1-{2-[2-(4-biphenylyloxy)ethoxy]ethyl}-1H-1,2,4-triazole
CID 2199683
3-[(2-phenylphenoxy)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;hydrobromide
CID 16196084
1-[2-(2-allyl-4,6-dimethylphenoxy)ethyl]-1H-1,2,4-triazole
CID 976045
1-[2-(2-biphenylyloxy)ethyl]-1H-1,2,4-triazole
CID 976119
3-[(2-phenylphenoxy)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 2373259
2-(2-allylphenoxy)-N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-methylethanamine
CID 46987913
3-methyl-7-[2-(2-methylphenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53578442
7-[2-(4-tert-butylphenoxy)ethyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53579712
2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-4-[3-(2-methylphenoxy)propyl]morpholine
CID 72141677

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylphenoxy)methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(4-benzylphenoxy)methyl]-4-methyl-1,2,4-triazole (CID 75399249) is 3-[(4-benzylphenoxy)methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-benzylphenoxy)methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-benzylphenoxy)methyl]-4-methyl-1,2,4-triazole is Cn1cnnc1COc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 3-[(4-benzylphenoxy)methyl]-4-methyl-1,2,4-triazole?
The InChIKey is NDYOQRCSLBBXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-20-13-18-19-17(20)12-21-16-9-7-15(8-10-16)11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3.
What are the key properties of 3-[(4-benzylphenoxy)methyl]-4-methyl-1,2,4-triazole?
3-[(4-benzylphenoxy)methyl]-4-methyl-1,2,4-triazole has a molecular weight of 279.34 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylphenoxy)methyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 75399249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).