1-benzyl-4-(3,5-dimethoxyphenyl)-5-prop-2-enyltriazole

C20H21N3O2 — CID 154722735

IUPAC1-benzyl-4-(3,5-dimethoxyphenyl)-5-prop-2-enyltriazole
SMILESC=CCc1c(-c2cc(OC)cc(OC)c2)nnn1Cc1ccccc1
InChIInChI=1S/C20H21N3O2/c1-4-8-19-20(16-11-17(24-2)13-18(12-16)25-3)21-22-23(19)14-15-9-6-5-7-10-15/h4-7,9-13H,1,8,14H2,2-3H3
InChIKeyGWRNNTSJQHEEPT-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.74
Rot. Bonds7

About 1-benzyl-4-(3,5-dimethoxyphenyl)-5-prop-2-enyltriazole

1-benzyl-4-(3,5-dimethoxyphenyl)-5-prop-2-enyltriazole (PubChem CID 154722735) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-benzyl-4-(3,5-dimethoxyphenyl)-5-prop-2-enyltriazole.

Molecular Properties

Compound Name1-benzyl-4-(3,5-dimethoxyphenyl)-5-prop-2-enyltriazole
PubChem CID154722735
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name1-benzyl-4-(3,5-dimethoxyphenyl)-5-prop-2-enyltriazole
SMILESC=CCc1c(-c2cc(OC)cc(OC)c2)nnn1Cc1ccccc1
InChIInChI=1S/C20H21N3O2/c1-4-8-19-20(16-11-17(24-2)13-18(12-16)25-3)21-22-23(19)14-15-9-6-5-7-10-15/h4-7,9-13H,1,8,14H2,2-3H3
InChIKeyGWRNNTSJQHEEPT-UHFFFAOYSA-N
XLogP3.74
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-(3,5-dimethoxyphenyl)triazole
CID 70640912
1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole
CID 72701213
5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole
CID 163323695
(E)-4-(1-benzyl-5-prop-2-enyltriazol-4-yl)but-3-en-2-one
CID 141378137
1-benzyl-4-cyclohexyl-5-prop-2-enyltriazole
CID 154722743
(3-benzyl-5-phenyltriazol-4-yl)methyl acetate
CID 138980861
1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole
CID 154630231
1,3-dimethoxy-5-phenylbenzene
CID 11469945
[1-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate
CID 172820284
3-benzyl-5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,3-oxazol-2-one
CID 102591114
10-benzyl-4-(3,5-dimethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 2015946
[1-benzyl-5-(3-methoxyphenyl)pyrazol-3-yl]methanamine
CID 82072444

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(3,5-dimethoxyphenyl)-5-prop-2-enyltriazole?
The IUPAC name of 1-benzyl-4-(3,5-dimethoxyphenyl)-5-prop-2-enyltriazole (CID 154722735) is 1-benzyl-4-(3,5-dimethoxyphenyl)-5-prop-2-enyltriazole.
What is the SMILES notation for 1-benzyl-4-(3,5-dimethoxyphenyl)-5-prop-2-enyltriazole?
The canonical SMILES for 1-benzyl-4-(3,5-dimethoxyphenyl)-5-prop-2-enyltriazole is C=CCc1c(-c2cc(OC)cc(OC)c2)nnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-(3,5-dimethoxyphenyl)-5-prop-2-enyltriazole?
The InChIKey is GWRNNTSJQHEEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-4-8-19-20(16-11-17(24-2)13-18(12-16)25-3)21-22-23(19)14-15-9-6-5-7-10-15/h4-7,9-13H,1,8,14H2,2-3H3.
What are the key properties of 1-benzyl-4-(3,5-dimethoxyphenyl)-5-prop-2-enyltriazole?
1-benzyl-4-(3,5-dimethoxyphenyl)-5-prop-2-enyltriazole has a molecular weight of 335.41 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(3,5-dimethoxyphenyl)-5-prop-2-enyltriazole is sourced from PubChem (CID 154722735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).