2-(4-cyclopropyltriazol-1-yl)-3-methylbutanal

C10H15N3O — CID 170582586

IUPAC2-(4-cyclopropyltriazol-1-yl)-3-methylbutanal
SMILESCC(C)C(C=O)n1cc(C2CC2)nn1
InChIInChI=1S/C10H15N3O/c1-7(2)10(6-14)13-5-9(11-12-13)8-3-4-8/h5-8,10H,3-4H2,1-2H3
InChIKeyBIPFEPGSDCPHTQ-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.55
Rot. Bonds4

About 2-(4-cyclopropyltriazol-1-yl)-3-methylbutanal

2-(4-cyclopropyltriazol-1-yl)-3-methylbutanal (PubChem CID 170582586) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is 2-(4-cyclopropyltriazol-1-yl)-3-methylbutanal.

Molecular Properties

Compound Name2-(4-cyclopropyltriazol-1-yl)-3-methylbutanal
PubChem CID170582586
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name2-(4-cyclopropyltriazol-1-yl)-3-methylbutanal
SMILESCC(C)C(C=O)n1cc(C2CC2)nn1
InChIInChI=1S/C10H15N3O/c1-7(2)10(6-14)13-5-9(11-12-13)8-3-4-8/h5-8,10H,3-4H2,1-2H3
InChIKeyBIPFEPGSDCPHTQ-UHFFFAOYSA-N
XLogP1.55
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.55
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 2-(4-cyclopropyltriazol-1-yl)-3-methylbutanal?
The IUPAC name of 2-(4-cyclopropyltriazol-1-yl)-3-methylbutanal (CID 170582586) is 2-(4-cyclopropyltriazol-1-yl)-3-methylbutanal.
What is the SMILES notation for 2-(4-cyclopropyltriazol-1-yl)-3-methylbutanal?
The canonical SMILES for 2-(4-cyclopropyltriazol-1-yl)-3-methylbutanal is CC(C)C(C=O)n1cc(C2CC2)nn1.
What is the InChIKey of 2-(4-cyclopropyltriazol-1-yl)-3-methylbutanal?
The InChIKey is BIPFEPGSDCPHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O/c1-7(2)10(6-14)13-5-9(11-12-13)8-3-4-8/h5-8,10H,3-4H2,1-2H3.
What are the key properties of 2-(4-cyclopropyltriazol-1-yl)-3-methylbutanal?
2-(4-cyclopropyltriazol-1-yl)-3-methylbutanal has a molecular weight of 193.25 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyltriazol-1-yl)-3-methylbutanal is sourced from PubChem (CID 170582586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).