1-(4-butoxyphenyl)triazole-4-carboxylic acid

C13H15N3O3 — CID 82201477

IUPAC1-(4-butoxyphenyl)triazole-4-carboxylic acid
SMILESCCCCOc1ccc(-n2cc(C(=O)O)nn2)cc1
InChIInChI=1S/C13H15N3O3/c1-2-3-8-19-11-6-4-10(5-7-11)16-9-12(13(17)18)14-15-16/h4-7,9H,2-3,8H2,1H3,(H,17,18)
InChIKeyRBFSNPPMZHAFBR-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.14
Rot. Bonds6

About 1-(4-butoxyphenyl)triazole-4-carboxylic acid

1-(4-butoxyphenyl)triazole-4-carboxylic acid (PubChem CID 82201477) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-butoxyphenyl)triazole-4-carboxylic acid
PubChem CID82201477
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name1-(4-butoxyphenyl)triazole-4-carboxylic acid
SMILESCCCCOc1ccc(-n2cc(C(=O)O)nn2)cc1
InChIInChI=1S/C13H15N3O3/c1-2-3-8-19-11-6-4-10(5-7-11)16-9-12(13(17)18)14-15-16/h4-7,9H,2-3,8H2,1H3,(H,17,18)
InChIKeyRBFSNPPMZHAFBR-UHFFFAOYSA-N
XLogP2.14
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.14
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-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 10513054
[1-(4-butoxyphenyl)triazol-4-yl]methanamine
CID 82200486
2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine
CID 101498920
2-[1-[4-[2-(diethylamino)ethoxy]phenyl]triazol-4-yl]acetic acid
CID 130228631
1-(4-hexylphenyl)triazole-4-carboxamide
CID 121373598
1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid
CID 62060396
2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid
CID 14765882
1-(4-ethylphenyl)triazole-4-carbonyl chloride
CID 91895179
[4-[4-[1-(4-decoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate
CID 132610085
4-(4-acetyltriazol-1-yl)benzonitrile
CID 135038947
N'-[4-[(4-ethoxyphenoxy)methyl]benzoyl]-1-phenyltriazole-4-carbohydrazide
CID 43066169
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(4-butoxyphenyl)triazole-4-carboxylic acid (CID 82201477) is 1-(4-butoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-butoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(4-butoxyphenyl)triazole-4-carboxylic acid is CCCCOc1ccc(-n2cc(C(=O)O)nn2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is RBFSNPPMZHAFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-3-8-19-11-6-4-10(5-7-11)16-9-12(13(17)18)14-15-16/h4-7,9H,2-3,8H2,1H3,(H,17,18).
What are the key properties of 1-(4-butoxyphenyl)triazole-4-carboxylic acid?
1-(4-butoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82201477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).