3-(1,2,4-triazol-1-yl)decanal

C12H21N3O — CID 134999486

IUPAC3-(1,2,4-triazol-1-yl)decanal
SMILESCCCCCCCC(CC=O)n1cncn1
InChIInChI=1S/C12H21N3O/c1-2-3-4-5-6-7-12(8-9-16)15-11-13-10-14-15/h9-12H,2-8H2,1H3
InChIKeySKWRFZILAPYWLG-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.77
Rot. Bonds9

About 3-(1,2,4-triazol-1-yl)decanal

3-(1,2,4-triazol-1-yl)decanal (PubChem CID 134999486) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)decanal.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)decanal
PubChem CID134999486
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name3-(1,2,4-triazol-1-yl)decanal
SMILESCCCCCCCC(CC=O)n1cncn1
InChIInChI=1S/C12H21N3O/c1-2-3-4-5-6-7-12(8-9-16)15-11-13-10-14-15/h9-12H,2-8H2,1H3
InChIKeySKWRFZILAPYWLG-UHFFFAOYSA-N
XLogP2.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,2,4-Triazol-1-yl)butanal
CID 91334158
3-(1,2,4-Triazol-1-yl)cycloheptan-1-one
CID 101434259
3-(1,2,4-Triazol-1-yl)pentanal
CID 102404192
4-Methyl-3-(1,2,4-triazol-1-yl)pentanal
CID 102404193
3-(1,2,4-Triazol-1-yl)heptanal
CID 134999485
1-(1,2,4-Triazol-1-yl)octan-3-one
CID 17765950
5-[1,2,4]Triazol-1-yl-heptan-2-one
CID 67278637
2-(1,2,4-Triazol-1-yl)hexadecan-3-one
CID 70351780
2-(1-Ethylcyclopentyl)-2-(1,2,4-triazol-1-yl)acetaldehyde
CID 88687878
8-(1,2,4-Triazol-1-yl)octan-3-one
CID 90699156
6-(1,2,4-Triazol-1-yl)nonan-4-one
CID 151358898
2-(1,2,4-Triazol-1-ylmethyl)hexanal
CID 160151871

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)decanal?
The IUPAC name of 3-(1,2,4-triazol-1-yl)decanal (CID 134999486) is 3-(1,2,4-triazol-1-yl)decanal.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)decanal?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)decanal is CCCCCCCC(CC=O)n1cncn1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)decanal?
The InChIKey is SKWRFZILAPYWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-2-3-4-5-6-7-12(8-9-16)15-11-13-10-14-15/h9-12H,2-8H2,1H3.
What are the key properties of 3-(1,2,4-triazol-1-yl)decanal?
3-(1,2,4-triazol-1-yl)decanal has a molecular weight of 223.32 g/mol, XLogP of 2.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)decanal is sourced from PubChem (CID 134999486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).