1-benzyl-4-[(4-chlorophenoxy)methyl]triazole

C16H14ClN3O — CID 52912619

IUPAC1-benzyl-4-[(4-chlorophenoxy)methyl]triazole
SMILESClc1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C16H14ClN3O/c17-14-6-8-16(9-7-14)21-12-15-11-20(19-18-15)10-13-4-2-1-3-5-13/h1-9,11H,10,12H2
InChIKeyINSZHLPSTQJWPS-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.56
Rot. Bonds5

About 1-benzyl-4-[(4-chlorophenoxy)methyl]triazole

1-benzyl-4-[(4-chlorophenoxy)methyl]triazole (PubChem CID 52912619) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 1-benzyl-4-[(4-chlorophenoxy)methyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-[(4-chlorophenoxy)methyl]triazole
PubChem CID52912619
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name1-benzyl-4-[(4-chlorophenoxy)methyl]triazole
SMILESClc1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C16H14ClN3O/c17-14-6-8-16(9-7-14)21-12-15-11-20(19-18-15)10-13-4-2-1-3-5-13/h1-9,11H,10,12H2
InChIKeyINSZHLPSTQJWPS-UHFFFAOYSA-N
XLogP3.56
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(4-chlorophenoxy)methyl]triazole?
The IUPAC name of 1-benzyl-4-[(4-chlorophenoxy)methyl]triazole (CID 52912619) is 1-benzyl-4-[(4-chlorophenoxy)methyl]triazole.
What is the SMILES notation for 1-benzyl-4-[(4-chlorophenoxy)methyl]triazole?
The canonical SMILES for 1-benzyl-4-[(4-chlorophenoxy)methyl]triazole is Clc1ccc(OCc2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of 1-benzyl-4-[(4-chlorophenoxy)methyl]triazole?
The InChIKey is INSZHLPSTQJWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c17-14-6-8-16(9-7-14)21-12-15-11-20(19-18-15)10-13-4-2-1-3-5-13/h1-9,11H,10,12H2.
What are the key properties of 1-benzyl-4-[(4-chlorophenoxy)methyl]triazole?
1-benzyl-4-[(4-chlorophenoxy)methyl]triazole has a molecular weight of 299.76 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(4-chlorophenoxy)methyl]triazole is sourced from PubChem (CID 52912619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).