1-(6-hydroxyhexyl)triazole-4,5-dicarboxylic acid

C10H15N3O5 — CID 139367683

IUPAC1-(6-hydroxyhexyl)triazole-4,5-dicarboxylic acid
SMILESO=C(O)c1nnn(CCCCCCO)c1C(=O)O
InChIInChI=1S/C10H15N3O5/c14-6-4-2-1-3-5-13-8(10(17)18)7(9(15)16)11-12-13/h14H,1-6H2,(H,15,16)(H,17,18)
InChIKeyMTNOWLDTQWUHCO-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.23
Rot. Bonds8

About 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylic acid

1-(6-hydroxyhexyl)triazole-4,5-dicarboxylic acid (PubChem CID 139367683) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-(6-hydroxyhexyl)triazole-4,5-dicarboxylic acid
PubChem CID139367683
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name1-(6-hydroxyhexyl)triazole-4,5-dicarboxylic acid
SMILESO=C(O)c1nnn(CCCCCCO)c1C(=O)O
InChIInChI=1S/C10H15N3O5/c14-6-4-2-1-3-5-13-8(10(17)18)7(9(15)16)11-12-13/h14H,1-6H2,(H,15,16)(H,17,18)
InChIKeyMTNOWLDTQWUHCO-UHFFFAOYSA-N
XLogP0.23
TPSA125.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62059493
1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643264
5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid
CID 102644503
1-decyl-5-methyltriazole-4-carboxylic acid
CID 55049001
bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylate
CID 139374625
methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103105752
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate
CID 107706601
1-[2-(benzenesulfonamido)ethyl]triazole-4,5-dicarboxylic acid
CID 71517341
5-tert-butyl-1-heptyltriazole-4-carboxylic acid
CID 62059786
5-(2-cyclohexylethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid
CID 82211441
5-amino-1-pentyltriazole-4-carboxylic acid
CID 129451116

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylic acid?
The IUPAC name of 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylic acid (CID 139367683) is 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylic acid.
What is the SMILES notation for 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylic acid?
The canonical SMILES for 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylic acid is O=C(O)c1nnn(CCCCCCO)c1C(=O)O.
What is the InChIKey of 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylic acid?
The InChIKey is MTNOWLDTQWUHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5/c14-6-4-2-1-3-5-13-8(10(17)18)7(9(15)16)11-12-13/h14H,1-6H2,(H,15,16)(H,17,18).
What are the key properties of 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylic acid?
1-(6-hydroxyhexyl)triazole-4,5-dicarboxylic acid has a molecular weight of 257.25 g/mol, XLogP of 0.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylic acid is sourced from PubChem (CID 139367683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).