5-methyl-4-phenyl-1-(4-prop-2-enoxyphenyl)triazole

C18H17N3O — CID 13162143

IUPAC5-methyl-4-phenyl-1-(4-prop-2-enoxyphenyl)triazole
SMILESC=CCOc1ccc(-n2nnc(-c3ccccc3)c2C)cc1
InChIInChI=1S/C18H17N3O/c1-3-13-22-17-11-9-16(10-12-17)21-14(2)18(19-20-21)15-7-5-4-6-8-15/h3-12H,1,13H2,2H3
InChIKeyJFKAGMAAQNDFJF-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.81
Rot. Bonds5

About 5-methyl-4-phenyl-1-(4-prop-2-enoxyphenyl)triazole

5-methyl-4-phenyl-1-(4-prop-2-enoxyphenyl)triazole (PubChem CID 13162143) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-methyl-4-phenyl-1-(4-prop-2-enoxyphenyl)triazole.

Molecular Properties

Compound Name5-methyl-4-phenyl-1-(4-prop-2-enoxyphenyl)triazole
PubChem CID13162143
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name5-methyl-4-phenyl-1-(4-prop-2-enoxyphenyl)triazole
SMILESC=CCOc1ccc(-n2nnc(-c3ccccc3)c2C)cc1
InChIInChI=1S/C18H17N3O/c1-3-13-22-17-11-9-16(10-12-17)21-14(2)18(19-20-21)15-7-5-4-6-8-15/h3-12H,1,13H2,2H3
InChIKeyJFKAGMAAQNDFJF-UHFFFAOYSA-N
XLogP3.81
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-phenyl-1-(4-prop-2-enoxyphenyl)triazole?
The IUPAC name of 5-methyl-4-phenyl-1-(4-prop-2-enoxyphenyl)triazole (CID 13162143) is 5-methyl-4-phenyl-1-(4-prop-2-enoxyphenyl)triazole.
What is the SMILES notation for 5-methyl-4-phenyl-1-(4-prop-2-enoxyphenyl)triazole?
The canonical SMILES for 5-methyl-4-phenyl-1-(4-prop-2-enoxyphenyl)triazole is C=CCOc1ccc(-n2nnc(-c3ccccc3)c2C)cc1.
What is the InChIKey of 5-methyl-4-phenyl-1-(4-prop-2-enoxyphenyl)triazole?
The InChIKey is JFKAGMAAQNDFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-3-13-22-17-11-9-16(10-12-17)21-14(2)18(19-20-21)15-7-5-4-6-8-15/h3-12H,1,13H2,2H3.
What are the key properties of 5-methyl-4-phenyl-1-(4-prop-2-enoxyphenyl)triazole?
5-methyl-4-phenyl-1-(4-prop-2-enoxyphenyl)triazole has a molecular weight of 291.35 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-phenyl-1-(4-prop-2-enoxyphenyl)triazole is sourced from PubChem (CID 13162143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).