5-[(2R)-2-hydroxypentan-2-yl]-2H-triazole-4-carbaldehyde

C8H13N3O2 — CID 125492565

IUPAC5-[(2R)-2-hydroxypentan-2-yl]-2H-triazole-4-carbaldehyde
SMILESCCC[C@@](C)(O)c1n[nH]nc1C=O
InChIInChI=1S/C8H13N3O2/c1-3-4-8(2,13)7-6(5-12)9-11-10-7/h5,13H,3-4H2,1-2H3,(H,9,10,11)/t8-/m1/s1
InChIKeyVKFSDHSDFUKRMJ-MRVPVSSYSA-N
MW183.21 g/mol
LogP0.62
Rot. Bonds4

About 5-[(2R)-2-hydroxypentan-2-yl]-2H-triazole-4-carbaldehyde

5-[(2R)-2-hydroxypentan-2-yl]-2H-triazole-4-carbaldehyde (PubChem CID 125492565) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-[(2R)-2-hydroxypentan-2-yl]-2H-triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(2R)-2-hydroxypentan-2-yl]-2H-triazole-4-carbaldehyde
PubChem CID125492565
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name5-[(2R)-2-hydroxypentan-2-yl]-2H-triazole-4-carbaldehyde
SMILESCCC[C@@](C)(O)c1n[nH]nc1C=O
InChIInChI=1S/C8H13N3O2/c1-3-4-8(2,13)7-6(5-12)9-11-10-7/h5,13H,3-4H2,1-2H3,(H,9,10,11)/t8-/m1/s1
InChIKeyVKFSDHSDFUKRMJ-MRVPVSSYSA-N
XLogP0.62
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(2R)-2-hydroxypentan-2-yl]-2H-triazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-hydroxypentan-2-yl]-2H-triazole-4-carbaldehyde?
The IUPAC name of 5-[(2R)-2-hydroxypentan-2-yl]-2H-triazole-4-carbaldehyde (CID 125492565) is 5-[(2R)-2-hydroxypentan-2-yl]-2H-triazole-4-carbaldehyde.
What is the SMILES notation for 5-[(2R)-2-hydroxypentan-2-yl]-2H-triazole-4-carbaldehyde?
The canonical SMILES for 5-[(2R)-2-hydroxypentan-2-yl]-2H-triazole-4-carbaldehyde is CCC[C@@](C)(O)c1n[nH]nc1C=O.
What is the InChIKey of 5-[(2R)-2-hydroxypentan-2-yl]-2H-triazole-4-carbaldehyde?
The InChIKey is VKFSDHSDFUKRMJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-4-8(2,13)7-6(5-12)9-11-10-7/h5,13H,3-4H2,1-2H3,(H,9,10,11)/t8-/m1/s1.
What are the key properties of 5-[(2R)-2-hydroxypentan-2-yl]-2H-triazole-4-carbaldehyde?
5-[(2R)-2-hydroxypentan-2-yl]-2H-triazole-4-carbaldehyde has a molecular weight of 183.21 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-hydroxypentan-2-yl]-2H-triazole-4-carbaldehyde is sourced from PubChem (CID 125492565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).