5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid

C14H15N3O5 — CID 82201048

IUPAC5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid
SMILESCCCCc1c(C(=O)O)nnn1-c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C14H15N3O5/c1-2-3-4-10-12(14(21)22)15-16-17(10)8-5-6-11(18)9(7-8)13(19)20/h5-7,18H,2-4H2,1H3,(H,19,20)(H,21,22)
InChIKeyKPLDJBQNVKSKOM-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.71
Rot. Bonds6

About 5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid

5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid (PubChem CID 82201048) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is 5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid
PubChem CID82201048
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid
SMILESCCCCc1c(C(=O)O)nnn1-c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C14H15N3O5/c1-2-3-4-10-12(14(21)22)15-16-17(10)8-5-6-11(18)9(7-8)13(19)20/h5-7,18H,2-4H2,1H3,(H,19,20)(H,21,22)
InChIKeyKPLDJBQNVKSKOM-UHFFFAOYSA-N
XLogP1.71
TPSA125.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(aminomethyl)-5-butyltriazol-1-yl]-2-hydroxybenzoic acid
CID 82199292
5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid
CID 82199258
5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 82201038
5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid
CID 82201039
1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid
CID 82200980
5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid
CID 82201056
1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 43325118
5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid
CID 82201506
1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82201161
1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid
CID 114260555
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid
CID 43325121
5-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-hydroxybenzoic acid
CID 82199310

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid (CID 82201048) is 5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid is CCCCc1c(C(=O)O)nnn1-c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid?
The InChIKey is KPLDJBQNVKSKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-2-3-4-10-12(14(21)22)15-16-17(10)8-5-6-11(18)9(7-8)13(19)20/h5-7,18H,2-4H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid?
5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid has a molecular weight of 305.29 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82201048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).