5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde

C11H17N3O — CID 82208228

IUPAC5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde
SMILESCC(C)CCn1nnc(C=O)c1C1CC1
InChIInChI=1S/C11H17N3O/c1-8(2)5-6-14-11(9-3-4-9)10(7-15)12-13-14/h7-9H,3-6H2,1-2H3
InChIKeyWBXOLVMAUVFSGR-UHFFFAOYSA-N
MW207.28 g/mol
LogP2.01
Rot. Bonds5

About 5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde

5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde (PubChem CID 82208228) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde
PubChem CID82208228
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde
SMILESCC(C)CCn1nnc(C=O)c1C1CC1
InChIInChI=1S/C11H17N3O/c1-8(2)5-6-14-11(9-3-4-9)10(7-15)12-13-14/h7-9H,3-6H2,1-2H3
InChIKeyWBXOLVMAUVFSGR-UHFFFAOYSA-N
XLogP2.01
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 52.01
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 5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde?
The IUPAC name of 5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde (CID 82208228) is 5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde is CC(C)CCn1nnc(C=O)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde?
The InChIKey is WBXOLVMAUVFSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-8(2)5-6-14-11(9-3-4-9)10(7-15)12-13-14/h7-9H,3-6H2,1-2H3.
What are the key properties of 5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde?
5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde has a molecular weight of 207.28 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82208228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).