1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid

C9H15N3O4 — CID 102643264

IUPAC1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1CCCCO
InChIInChI=1S/C9H15N3O4/c1-16-6-7-8(9(14)15)10-11-12(7)4-2-3-5-13/h13H,2-6H2,1H3,(H,14,15)
InChIKeyBDQCCQHIIOEHEB-UHFFFAOYSA-N
MW229.24 g/mol
LogP-0.10
Rot. Bonds7

About 1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid

1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid (PubChem CID 102643264) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid
PubChem CID102643264
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1CCCCO
InChIInChI=1S/C9H15N3O4/c1-16-6-7-8(9(14)15)10-11-12(7)4-2-3-5-13/h13H,2-6H2,1H3,(H,14,15)
InChIKeyBDQCCQHIIOEHEB-UHFFFAOYSA-N
XLogP-0.10
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid
CID 102643235
1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643302
5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
CID 82204864
1-(3-ethoxypropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643218
1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643359
1-(cyclobutylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643357
1-(6-hydroxyhexyl)triazole-4,5-dicarboxylic acid
CID 139367683
1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62059493
methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103105752
5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid
CID 102643299
5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
CID 82209900
methyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 102643796

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid (CID 102643264) is 1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1CCCCO.
What is the InChIKey of 1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The InChIKey is BDQCCQHIIOEHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-16-6-7-8(9(14)15)10-11-12(7)4-2-3-5-13/h13H,2-6H2,1H3,(H,14,15).
What are the key properties of 1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid has a molecular weight of 229.24 g/mol, XLogP of -0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102643264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).