4-[(2-chlorophenoxy)methyl]-1-phenyltriazole

C15H12ClN3O — CID 3065713

IUPAC4-[(2-chlorophenoxy)methyl]-1-phenyltriazole
SMILESClc1ccccc1OCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C15H12ClN3O/c16-14-8-4-5-9-15(14)20-11-12-10-19(18-17-12)13-6-2-1-3-7-13/h1-10H,11H2
InChIKeyXAXUHSZUVAIDIF-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.50
Rot. Bonds4

About 4-[(2-chlorophenoxy)methyl]-1-phenyltriazole

4-[(2-chlorophenoxy)methyl]-1-phenyltriazole (PubChem CID 3065713) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-[(2-chlorophenoxy)methyl]-1-phenyltriazole.

Molecular Properties

Compound Name4-[(2-chlorophenoxy)methyl]-1-phenyltriazole
PubChem CID3065713
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name4-[(2-chlorophenoxy)methyl]-1-phenyltriazole
SMILESClc1ccccc1OCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C15H12ClN3O/c16-14-8-4-5-9-15(14)20-11-12-10-19(18-17-12)13-6-2-1-3-7-13/h1-10H,11H2
InChIKeyXAXUHSZUVAIDIF-UHFFFAOYSA-N
XLogP3.50
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-Chlorophenoxy)ethyl]benzotriazole
CID 2988991
US10071988, Example 14
CID 130309382
US10071988, Example 23
CID 130309386
1H-1,2,3-Triazole, 4-(phenoxymethyl)-1-phenyl-
CID 851737
[1-[4-Chloro-3-(trifluoromethoxy)phenyl]triazol-4-yl]methanol
CID 152270061
1H-1,2,3-Triazole, 1-phenyl-4-((2,4,6-trichlorophenoxy)methyl)-
CID 1899716
1-Benzyl-4-[(4-chlorophenoxy)methyl]triazole
CID 52912619
1-(4-Methoxyphenyl)-4-(phenoxymethyl)triazole
CID 44454639
US10071988, Example 34
CID 130309405
US10071988, Example 107
CID 130309463
US10071988, Example 105
CID 130309464
US10071988, Example 394
CID 130309690

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenoxy)methyl]-1-phenyltriazole?
The IUPAC name of 4-[(2-chlorophenoxy)methyl]-1-phenyltriazole (CID 3065713) is 4-[(2-chlorophenoxy)methyl]-1-phenyltriazole.
What is the SMILES notation for 4-[(2-chlorophenoxy)methyl]-1-phenyltriazole?
The canonical SMILES for 4-[(2-chlorophenoxy)methyl]-1-phenyltriazole is Clc1ccccc1OCc1cn(-c2ccccc2)nn1.
What is the InChIKey of 4-[(2-chlorophenoxy)methyl]-1-phenyltriazole?
The InChIKey is XAXUHSZUVAIDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O/c16-14-8-4-5-9-15(14)20-11-12-10-19(18-17-12)13-6-2-1-3-7-13/h1-10H,11H2.
What are the key properties of 4-[(2-chlorophenoxy)methyl]-1-phenyltriazole?
4-[(2-chlorophenoxy)methyl]-1-phenyltriazole has a molecular weight of 285.73 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenoxy)methyl]-1-phenyltriazole is sourced from PubChem (CID 3065713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).