1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid

C14H17N3O3 — CID 102642587

IUPAC1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid
SMILESCOCCCCn1nnc(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C14H17N3O3/c1-20-10-6-5-9-17-13(11-7-3-2-4-8-11)12(14(18)19)15-16-17/h2-4,7-8H,5-6,9-10H2,1H3,(H,18,19)
InChIKeyLVCGPYGNNQJNOF-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.07
Rot. Bonds7

About 1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid

1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid (PubChem CID 102642587) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid
PubChem CID102642587
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid
SMILESCOCCCCn1nnc(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C14H17N3O3/c1-20-10-6-5-9-17-13(11-7-3-2-4-8-11)12(14(18)19)15-16-17/h2-4,7-8H,5-6,9-10H2,1H3,(H,18,19)
InChIKeyLVCGPYGNNQJNOF-UHFFFAOYSA-N
XLogP2.07
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.07
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-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid
CID 106456308
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232
1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 98824349
1-(2-methoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 102642652
1-hexyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205928
ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate
CID 103104588
1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82209012
5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid
CID 82205597
1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 82209873
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid
CID 94943980

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid (CID 102642587) is 1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid is COCCCCn1nnc(C(=O)O)c1-c1ccccc1.
What is the InChIKey of 1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid?
The InChIKey is LVCGPYGNNQJNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-20-10-6-5-9-17-13(11-7-3-2-4-8-11)12(14(18)19)15-16-17/h2-4,7-8H,5-6,9-10H2,1H3,(H,18,19).
What are the key properties of 1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid?
1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 102642587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).