3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole

C16H14ClN3O — CID 2108986

IUPAC3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole
SMILESCc1ccc(OCc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C16H14ClN3O/c1-11-2-8-14(9-3-11)21-10-15-18-16(20-19-15)12-4-6-13(17)7-5-12/h2-9H,10H2,1H3,(H,18,19,20)
InChIKeyOMKGFMGMJNGRRO-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.01
Rot. Bonds4

About 3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole

3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole (PubChem CID 2108986) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole
PubChem CID2108986
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole
SMILESCc1ccc(OCc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C16H14ClN3O/c1-11-2-8-14(9-3-11)21-10-15-18-16(20-19-15)12-4-6-13(17)7-5-12/h2-9H,10H2,1H3,(H,18,19,20)
InChIKeyOMKGFMGMJNGRRO-UHFFFAOYSA-N
XLogP4.01
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1H-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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole (CID 2108986) is 3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole is Cc1ccc(OCc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole?
The InChIKey is OMKGFMGMJNGRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-11-2-8-14(9-3-11)21-10-15-18-16(20-19-15)12-4-6-13(17)7-5-12/h2-9H,10H2,1H3,(H,18,19,20).
What are the key properties of 3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole?
3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole has a molecular weight of 299.76 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 2108986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).