1-[(3-methoxyphenyl)methyl]-5-(2-phenylethyl)triazole

C18H19N3O — CID 57400719

IUPAC1-[(3-methoxyphenyl)methyl]-5-(2-phenylethyl)triazole
SMILESCOc1cccc(Cn2nncc2CCc2ccccc2)c1
InChIInChI=1S/C18H19N3O/c1-22-18-9-5-8-16(12-18)14-21-17(13-19-20-21)11-10-15-6-3-2-4-7-15/h2-9,12-13H,10-11,14H2,1H3
InChIKeyFQFCYNSERWMCQU-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.12
Rot. Bonds6

About 1-[(3-methoxyphenyl)methyl]-5-(2-phenylethyl)triazole

1-[(3-methoxyphenyl)methyl]-5-(2-phenylethyl)triazole (PubChem CID 57400719) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-5-(2-phenylethyl)triazole.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-5-(2-phenylethyl)triazole
PubChem CID57400719
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name1-[(3-methoxyphenyl)methyl]-5-(2-phenylethyl)triazole
SMILESCOc1cccc(Cn2nncc2CCc2ccccc2)c1
InChIInChI=1S/C18H19N3O/c1-22-18-9-5-8-16(12-18)14-21-17(13-19-20-21)11-10-15-6-3-2-4-7-15/h2-9,12-13H,10-11,14H2,1H3
InChIKeyFQFCYNSERWMCQU-UHFFFAOYSA-N
XLogP3.12
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-5-(2-phenylethyl)triazole?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-5-(2-phenylethyl)triazole (CID 57400719) is 1-[(3-methoxyphenyl)methyl]-5-(2-phenylethyl)triazole.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-5-(2-phenylethyl)triazole?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-5-(2-phenylethyl)triazole is COc1cccc(Cn2nncc2CCc2ccccc2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-5-(2-phenylethyl)triazole?
The InChIKey is FQFCYNSERWMCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-22-18-9-5-8-16(12-18)14-21-17(13-19-20-21)11-10-15-6-3-2-4-7-15/h2-9,12-13H,10-11,14H2,1H3.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-5-(2-phenylethyl)triazole?
1-[(3-methoxyphenyl)methyl]-5-(2-phenylethyl)triazole has a molecular weight of 293.37 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-5-(2-phenylethyl)triazole is sourced from PubChem (CID 57400719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).