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

C15H12ClN3O — CID 3077670

IUPAC4-[(4-chlorophenoxy)methyl]-1-phenyltriazole
SMILESClc1ccc(OCc2cn(-c3ccccc3)nn2)cc1
InChIInChI=1S/C15H12ClN3O/c16-12-6-8-15(9-7-12)20-11-13-10-19(18-17-13)14-4-2-1-3-5-14/h1-10H,11H2
InChIKeyAFBWANZEWMQYLG-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.50
Rot. Bonds4

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

4-[(4-chlorophenoxy)methyl]-1-phenyltriazole (PubChem CID 3077670) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-[(4-chlorophenoxy)methyl]-1-phenyltriazole.

Molecular Properties

Compound Name4-[(4-chlorophenoxy)methyl]-1-phenyltriazole
PubChem CID3077670
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name4-[(4-chlorophenoxy)methyl]-1-phenyltriazole
SMILESClc1ccc(OCc2cn(-c3ccccc3)nn2)cc1
InChIInChI=1S/C15H12ClN3O/c16-12-6-8-15(9-7-12)20-11-13-10-19(18-17-13)14-4-2-1-3-5-14/h1-10H,11H2
InChIKeyAFBWANZEWMQYLG-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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenoxy)methyl]-1-phenyltriazole?
The IUPAC name of 4-[(4-chlorophenoxy)methyl]-1-phenyltriazole (CID 3077670) is 4-[(4-chlorophenoxy)methyl]-1-phenyltriazole.
What is the SMILES notation for 4-[(4-chlorophenoxy)methyl]-1-phenyltriazole?
The canonical SMILES for 4-[(4-chlorophenoxy)methyl]-1-phenyltriazole is Clc1ccc(OCc2cn(-c3ccccc3)nn2)cc1.
What is the InChIKey of 4-[(4-chlorophenoxy)methyl]-1-phenyltriazole?
The InChIKey is AFBWANZEWMQYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O/c16-12-6-8-15(9-7-12)20-11-13-10-19(18-17-13)14-4-2-1-3-5-14/h1-10H,11H2.
What are the key properties of 4-[(4-chlorophenoxy)methyl]-1-phenyltriazole?
4-[(4-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-[(4-chlorophenoxy)methyl]-1-phenyltriazole is sourced from PubChem (CID 3077670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).