1-(6-hydroxyhexyl)triazole-4-carboxylic acid

C9H15N3O3 — CID 107706508

IUPAC1-(6-hydroxyhexyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCCCCCO)nn1
InChIInChI=1S/C9H15N3O3/c13-6-4-2-1-3-5-12-7-8(9(14)15)10-11-12/h7,13H,1-6H2,(H,14,15)
InChIKeyRRKCHCKZHDJFMD-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.53
Rot. Bonds7

About 1-(6-hydroxyhexyl)triazole-4-carboxylic acid

1-(6-hydroxyhexyl)triazole-4-carboxylic acid (PubChem CID 107706508) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 1-(6-hydroxyhexyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(6-hydroxyhexyl)triazole-4-carboxylic acid
PubChem CID107706508
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name1-(6-hydroxyhexyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCCCCCO)nn1
InChIInChI=1S/C9H15N3O3/c13-6-4-2-1-3-5-12-7-8(9(14)15)10-11-12/h7,13H,1-6H2,(H,14,15)
InChIKeyRRKCHCKZHDJFMD-UHFFFAOYSA-N
XLogP0.53
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxyhexyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(6-hydroxyhexyl)triazole-4-carboxylic acid (CID 107706508) is 1-(6-hydroxyhexyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(6-hydroxyhexyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(6-hydroxyhexyl)triazole-4-carboxylic acid is O=C(O)c1cn(CCCCCCO)nn1.
What is the InChIKey of 1-(6-hydroxyhexyl)triazole-4-carboxylic acid?
The InChIKey is RRKCHCKZHDJFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c13-6-4-2-1-3-5-12-7-8(9(14)15)10-11-12/h7,13H,1-6H2,(H,14,15).
What are the key properties of 1-(6-hydroxyhexyl)triazole-4-carboxylic acid?
1-(6-hydroxyhexyl)triazole-4-carboxylic acid has a molecular weight of 213.24 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxyhexyl)triazole-4-carboxylic acid is sourced from PubChem (CID 107706508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).