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

C7H11N3O — CID 66215569

IUPAC1-(2-methylpropyl)triazole-4-carbaldehyde
SMILESCC(C)Cn1cc(C=O)nn1
InChIInChI=1S/C7H11N3O/c1-6(2)3-10-4-7(5-11)8-9-10/h4-6H,3H2,1-2H3
InChIKeyWEEAFBUWHXMBRB-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.75
Rot. Bonds3

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

1-(2-methylpropyl)triazole-4-carbaldehyde (PubChem CID 66215569) has the molecular formula C7H11N3O and a molecular weight of 153.18 g/mol. Its IUPAC name is 1-(2-methylpropyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-methylpropyl)triazole-4-carbaldehyde
PubChem CID66215569
Molecular FormulaC7H11N3O
Molecular Weight153.18 g/mol
Exact Mass153.09
IUPAC Name1-(2-methylpropyl)triazole-4-carbaldehyde
SMILESCC(C)Cn1cc(C=O)nn1
InChIInChI=1S/C7H11N3O/c1-6(2)3-10-4-7(5-11)8-9-10/h4-6H,3H2,1-2H3
InChIKeyWEEAFBUWHXMBRB-UHFFFAOYSA-N
XLogP0.75
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylpropyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(2-methylpropyl)triazole-4-carbaldehyde (CID 66215569) is 1-(2-methylpropyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-methylpropyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(2-methylpropyl)triazole-4-carbaldehyde is CC(C)Cn1cc(C=O)nn1.
What is the InChIKey of 1-(2-methylpropyl)triazole-4-carbaldehyde?
The InChIKey is WEEAFBUWHXMBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c1-6(2)3-10-4-7(5-11)8-9-10/h4-6H,3H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)triazole-4-carbaldehyde?
1-(2-methylpropyl)triazole-4-carbaldehyde has a molecular weight of 153.18 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)triazole-4-carbaldehyde is sourced from PubChem (CID 66215569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).