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

C14H17N3O3 — CID 82205232

IUPAC1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1-c1ccc(OC)cc1
InChIInChI=1S/C14H17N3O3/c1-3-4-9-17-13(12(14(18)19)15-16-17)10-5-7-11(20-2)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyVHXWFWPONXBELO-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.45
Rot. Bonds6

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

1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid (PubChem CID 82205232) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
PubChem CID82205232
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1-c1ccc(OC)cc1
InChIInChI=1S/C14H17N3O3/c1-3-4-9-17-13(12(14(18)19)15-16-17)10-5-7-11(20-2)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyVHXWFWPONXBELO-UHFFFAOYSA-N
XLogP2.45
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82209012
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid
CID 94943980
1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82206328
1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
CID 94943927
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid
CID 102642587
1-heptyl-5-(4-methoxyphenyl)-4-phenyltriazole
CID 102087796
1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82208059
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid (CID 82205232) is 1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid is CCCCn1nnc(C(=O)O)c1-c1ccc(OC)cc1.
What is the InChIKey of 1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is VHXWFWPONXBELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-4-9-17-13(12(14(18)19)15-16-17)10-5-7-11(20-2)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,18,19).
What are the key properties of 1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid?
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82205232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).