5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid

C14H15N3O4 — CID 82199258

IUPAC5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid
SMILESCCCCc1c(C=O)nnn1-c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C14H15N3O4/c1-2-3-4-12-11(8-18)15-16-17(12)9-5-6-13(19)10(7-9)14(20)21/h5-8,19H,2-4H2,1H3,(H,20,21)
InChIKeyAIRCZZMJRUIOMZ-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.83
Rot. Bonds6

About 5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid

5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid (PubChem CID 82199258) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid
PubChem CID82199258
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid
SMILESCCCCc1c(C=O)nnn1-c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C14H15N3O4/c1-2-3-4-12-11(8-18)15-16-17(12)9-5-6-13(19)10(7-9)14(20)21/h5-8,19H,2-4H2,1H3,(H,20,21)
InChIKeyAIRCZZMJRUIOMZ-UHFFFAOYSA-N
XLogP1.83
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201048
5-[4-(aminomethyl)-5-butyltriazol-1-yl]-2-hydroxybenzoic acid
CID 82199292
5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde
CID 94940144
5-(4-formyl-5-phenyltriazol-1-yl)-2-hydroxybenzoic acid
CID 94938925
4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide
CID 94938429
5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde
CID 82195983
5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde
CID 82199904
5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde
CID 82195790
5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
CID 82199580
5-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-hydroxybenzoic acid
CID 82199310
5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid
CID 82201506
1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82200450

Frequently Asked Questions

What is the IUPAC name of 5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid?
The IUPAC name of 5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid (CID 82199258) is 5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid is CCCCc1c(C=O)nnn1-c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid?
The InChIKey is AIRCZZMJRUIOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-2-3-4-12-11(8-18)15-16-17(12)9-5-6-13(19)10(7-9)14(20)21/h5-8,19H,2-4H2,1H3,(H,20,21).
What are the key properties of 5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid?
5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 82199258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).