1-benzyl-4-(4-methoxyphenyl)-5-prop-2-enyltriazole

C19H19N3O — CID 154722907

IUPAC1-benzyl-4-(4-methoxyphenyl)-5-prop-2-enyltriazole
SMILESC=CCc1c(-c2ccc(OC)cc2)nnn1Cc1ccccc1
InChIInChI=1S/C19H19N3O/c1-3-7-18-19(16-10-12-17(23-2)13-11-16)20-21-22(18)14-15-8-5-4-6-9-15/h3-6,8-13H,1,7,14H2,2H3
InChIKeyABDLTHGJGXLHTK-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.73
Rot. Bonds6

About 1-benzyl-4-(4-methoxyphenyl)-5-prop-2-enyltriazole

1-benzyl-4-(4-methoxyphenyl)-5-prop-2-enyltriazole (PubChem CID 154722907) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-benzyl-4-(4-methoxyphenyl)-5-prop-2-enyltriazole.

Molecular Properties

Compound Name1-benzyl-4-(4-methoxyphenyl)-5-prop-2-enyltriazole
PubChem CID154722907
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name1-benzyl-4-(4-methoxyphenyl)-5-prop-2-enyltriazole
SMILESC=CCc1c(-c2ccc(OC)cc2)nnn1Cc1ccccc1
InChIInChI=1S/C19H19N3O/c1-3-7-18-19(16-10-12-17(23-2)13-11-16)20-21-22(18)14-15-8-5-4-6-9-15/h3-6,8-13H,1,7,14H2,2H3
InChIKeyABDLTHGJGXLHTK-UHFFFAOYSA-N
XLogP3.73
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.73
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 1-benzyl-4-(4-methoxyphenyl)-5-prop-2-enyltriazole?
The IUPAC name of 1-benzyl-4-(4-methoxyphenyl)-5-prop-2-enyltriazole (CID 154722907) is 1-benzyl-4-(4-methoxyphenyl)-5-prop-2-enyltriazole.
What is the SMILES notation for 1-benzyl-4-(4-methoxyphenyl)-5-prop-2-enyltriazole?
The canonical SMILES for 1-benzyl-4-(4-methoxyphenyl)-5-prop-2-enyltriazole is C=CCc1c(-c2ccc(OC)cc2)nnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-(4-methoxyphenyl)-5-prop-2-enyltriazole?
The InChIKey is ABDLTHGJGXLHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O/c1-3-7-18-19(16-10-12-17(23-2)13-11-16)20-21-22(18)14-15-8-5-4-6-9-15/h3-6,8-13H,1,7,14H2,2H3.
What are the key properties of 1-benzyl-4-(4-methoxyphenyl)-5-prop-2-enyltriazole?
1-benzyl-4-(4-methoxyphenyl)-5-prop-2-enyltriazole has a molecular weight of 305.38 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-methoxyphenyl)-5-prop-2-enyltriazole is sourced from PubChem (CID 154722907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).