1-(2,4-dimethoxyphenyl)-5-(oxolan-2-yl)triazole-4-carbaldehyde

C15H17N3O4 — CID 82197895

IUPAC1-(2,4-dimethoxyphenyl)-5-(oxolan-2-yl)triazole-4-carbaldehyde
SMILESCOc1ccc(-n2nnc(C=O)c2C2CCCO2)c(OC)c1
InChIInChI=1S/C15H17N3O4/c1-20-10-5-6-12(14(8-10)21-2)18-15(11(9-19)16-17-18)13-4-3-7-22-13/h5-6,8-9,13H,3-4,7H2,1-2H3
InChIKeyYXRKZAXHPRINIL-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.95
Rot. Bonds5

About 1-(2,4-dimethoxyphenyl)-5-(oxolan-2-yl)triazole-4-carbaldehyde

1-(2,4-dimethoxyphenyl)-5-(oxolan-2-yl)triazole-4-carbaldehyde (PubChem CID 82197895) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-5-(oxolan-2-yl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-5-(oxolan-2-yl)triazole-4-carbaldehyde
PubChem CID82197895
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name1-(2,4-dimethoxyphenyl)-5-(oxolan-2-yl)triazole-4-carbaldehyde
SMILESCOc1ccc(-n2nnc(C=O)c2C2CCCO2)c(OC)c1
InChIInChI=1S/C15H17N3O4/c1-20-10-5-6-12(14(8-10)21-2)18-15(11(9-19)16-17-18)13-4-3-7-22-13/h5-6,8-9,13H,3-4,7H2,1-2H3
InChIKeyYXRKZAXHPRINIL-UHFFFAOYSA-N
XLogP1.95
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde
CID 82197907
5-cyclohexyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde
CID 94938164
[1-(3-methoxyphenyl)-5-(oxolan-2-yl)triazol-4-yl]methanamine
CID 82197241
5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82196251
1-(4-chloro-2-methoxy-5-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde
CID 94937951
1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82209097
1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 94938608
1-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82203912
1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937024
[1-(2,4-dimethoxyphenyl)-5-(furan-2-yl)triazol-4-yl]methanamine
CID 82197918
[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]methanamine
CID 62737017
[1-(2,4-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanamine
CID 82197909

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-5-(oxolan-2-yl)triazole-4-carbaldehyde?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-5-(oxolan-2-yl)triazole-4-carbaldehyde (CID 82197895) is 1-(2,4-dimethoxyphenyl)-5-(oxolan-2-yl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-5-(oxolan-2-yl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-5-(oxolan-2-yl)triazole-4-carbaldehyde is COc1ccc(-n2nnc(C=O)c2C2CCCO2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-5-(oxolan-2-yl)triazole-4-carbaldehyde?
The InChIKey is YXRKZAXHPRINIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-20-10-5-6-12(14(8-10)21-2)18-15(11(9-19)16-17-18)13-4-3-7-22-13/h5-6,8-9,13H,3-4,7H2,1-2H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-5-(oxolan-2-yl)triazole-4-carbaldehyde?
1-(2,4-dimethoxyphenyl)-5-(oxolan-2-yl)triazole-4-carbaldehyde has a molecular weight of 303.32 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-5-(oxolan-2-yl)triazole-4-carbaldehyde is sourced from PubChem (CID 82197895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).