5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid

C16H21N3O4 — CID 94943980

IUPAC5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid
SMILESCCCCCn1nnc(C(=O)O)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H21N3O4/c1-4-5-6-9-19-15(14(16(20)21)17-18-19)11-7-8-12(22-2)13(10-11)23-3/h7-8,10H,4-6,9H2,1-3H3,(H,20,21)
InChIKeyYSUZJBRTXVHJQV-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.85
Rot. Bonds8

About 5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid

5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid (PubChem CID 94943980) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid
PubChem CID94943980
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid
SMILESCCCCCn1nnc(C(=O)O)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H21N3O4/c1-4-5-6-9-19-15(14(16(20)21)17-18-19)11-7-8-12(22-2)13(10-11)23-3/h7-8,10H,4-6,9H2,1-3H3,(H,20,21)
InChIKeyYSUZJBRTXVHJQV-UHFFFAOYSA-N
XLogP2.85
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 98824349
1-hexyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205928
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232
5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde
CID 94944077
5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid
CID 82205597
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid
CID 82204875
5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid
CID 82208546
5-(3-amino-4-methoxyphenyl)-1-prop-2-enyltriazole-4-carboxylic acid
CID 82204462
1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid
CID 102642587
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid (CID 94943980) is 5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid is CCCCCn1nnc(C(=O)O)c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid?
The InChIKey is YSUZJBRTXVHJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-4-5-6-9-19-15(14(16(20)21)17-18-19)11-7-8-12(22-2)13(10-11)23-3/h7-8,10H,4-6,9H2,1-3H3,(H,20,21).
What are the key properties of 5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid?
5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid is sourced from PubChem (CID 94943980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).