1-(2-hydroxybutyl)triazole-4-carbaldehyde

C7H11N3O2 — CID 66216382

IUPAC1-(2-hydroxybutyl)triazole-4-carbaldehyde
SMILESCCC(O)Cn1cc(C=O)nn1
InChIInChI=1S/C7H11N3O2/c1-2-7(12)4-10-3-6(5-11)8-9-10/h3,5,7,12H,2,4H2,1H3
InChIKeyIYIJHZMFOVTNHM-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.14
Rot. Bonds4

About 1-(2-hydroxybutyl)triazole-4-carbaldehyde

1-(2-hydroxybutyl)triazole-4-carbaldehyde (PubChem CID 66216382) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 1-(2-hydroxybutyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-hydroxybutyl)triazole-4-carbaldehyde
PubChem CID66216382
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name1-(2-hydroxybutyl)triazole-4-carbaldehyde
SMILESCCC(O)Cn1cc(C=O)nn1
InChIInChI=1S/C7H11N3O2/c1-2-7(12)4-10-3-6(5-11)8-9-10/h3,5,7,12H,2,4H2,1H3
InChIKeyIYIJHZMFOVTNHM-UHFFFAOYSA-N
XLogP-0.14
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxybutyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(2-hydroxybutyl)triazole-4-carbaldehyde (CID 66216382) is 1-(2-hydroxybutyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-hydroxybutyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(2-hydroxybutyl)triazole-4-carbaldehyde is CCC(O)Cn1cc(C=O)nn1.
What is the InChIKey of 1-(2-hydroxybutyl)triazole-4-carbaldehyde?
The InChIKey is IYIJHZMFOVTNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-2-7(12)4-10-3-6(5-11)8-9-10/h3,5,7,12H,2,4H2,1H3.
What are the key properties of 1-(2-hydroxybutyl)triazole-4-carbaldehyde?
1-(2-hydroxybutyl)triazole-4-carbaldehyde has a molecular weight of 169.18 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxybutyl)triazole-4-carbaldehyde is sourced from PubChem (CID 66216382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).