1-[2-(4-chlorophenoxy)ethyl]-3-methyl-5-phenyl-1,2,4-triazole

C17H16ClN3O — CID 56528691

IUPAC1-[2-(4-chlorophenoxy)ethyl]-3-methyl-5-phenyl-1,2,4-triazole
SMILESCc1nc(-c2ccccc2)n(CCOc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H16ClN3O/c1-13-19-17(14-5-3-2-4-6-14)21(20-13)11-12-22-16-9-7-15(18)8-10-16/h2-10H,11-12H2,1H3
InChIKeyWIJRNNMRSWHTMY-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.99
Rot. Bonds5

About 1-[2-(4-chlorophenoxy)ethyl]-3-methyl-5-phenyl-1,2,4-triazole

1-[2-(4-chlorophenoxy)ethyl]-3-methyl-5-phenyl-1,2,4-triazole (PubChem CID 56528691) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-3-methyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-3-methyl-5-phenyl-1,2,4-triazole
PubChem CID56528691
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-3-methyl-5-phenyl-1,2,4-triazole
SMILESCc1nc(-c2ccccc2)n(CCOc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H16ClN3O/c1-13-19-17(14-5-3-2-4-6-14)21(20-13)11-12-22-16-9-7-15(18)8-10-16/h2-10H,11-12H2,1H3
InChIKeyWIJRNNMRSWHTMY-UHFFFAOYSA-N
XLogP3.99
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-methyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-methyl-5-phenyl-1,2,4-triazole (CID 56528691) is 1-[2-(4-chlorophenoxy)ethyl]-3-methyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-3-methyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-3-methyl-5-phenyl-1,2,4-triazole is Cc1nc(-c2ccccc2)n(CCOc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-3-methyl-5-phenyl-1,2,4-triazole?
The InChIKey is WIJRNNMRSWHTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-13-19-17(14-5-3-2-4-6-14)21(20-13)11-12-22-16-9-7-15(18)8-10-16/h2-10H,11-12H2,1H3.
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-3-methyl-5-phenyl-1,2,4-triazole?
1-[2-(4-chlorophenoxy)ethyl]-3-methyl-5-phenyl-1,2,4-triazole has a molecular weight of 313.79 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-3-methyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 56528691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).