1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid

C17H23N3O3 — CID 98824349

IUPAC1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
SMILESCCCCCCCn1nnc(C(=O)O)c1-c1ccc(OC)cc1
InChIInChI=1S/C17H23N3O3/c1-3-4-5-6-7-12-20-16(15(17(21)22)18-19-20)13-8-10-14(23-2)11-9-13/h8-11H,3-7,12H2,1-2H3,(H,21,22)
InChIKeyMAWSOSUVBCXHFC-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.62
Rot. Bonds9

About 1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid

1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid (PubChem CID 98824349) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
PubChem CID98824349
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
SMILESCCCCCCCn1nnc(C(=O)O)c1-c1ccc(OC)cc1
InChIInChI=1S/C17H23N3O3/c1-3-4-5-6-7-12-20-16(15(17(21)22)18-19-20)13-8-10-14(23-2)11-9-13/h8-11H,3-7,12H2,1-2H3,(H,21,22)
InChIKeyMAWSOSUVBCXHFC-UHFFFAOYSA-N
XLogP3.62
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205928
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232
1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82209012
5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid
CID 94943980
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
1-heptyl-5-(4-methoxyphenyl)-4-phenyltriazole
CID 102087796
1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82208059
1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82206328
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
CID 94943927
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 1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid (CID 98824349) is 1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid is CCCCCCCn1nnc(C(=O)O)c1-c1ccc(OC)cc1.
What is the InChIKey of 1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is MAWSOSUVBCXHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-3-4-5-6-7-12-20-16(15(17(21)22)18-19-20)13-8-10-14(23-2)11-9-13/h8-11H,3-7,12H2,1-2H3,(H,21,22).
What are the key properties of 1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid?
1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 98824349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).