2-ethyl-5-[5-(2-methylpropyl)-1,2,4-triazol-1-yl]pentanal

C13H23N3O — CID 87814385

IUPAC2-ethyl-5-[5-(2-methylpropyl)-1,2,4-triazol-1-yl]pentanal
SMILESCCC(C=O)CCCn1ncnc1CC(C)C
InChIInChI=1S/C13H23N3O/c1-4-12(9-17)6-5-7-16-13(8-11(2)3)14-10-15-16/h9-12H,4-8H2,1-3H3
InChIKeyURLBEYPIEAQXOJ-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.48
Rot. Bonds8

About 2-ethyl-5-[5-(2-methylpropyl)-1,2,4-triazol-1-yl]pentanal

2-ethyl-5-[5-(2-methylpropyl)-1,2,4-triazol-1-yl]pentanal (PubChem CID 87814385) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-ethyl-5-[5-(2-methylpropyl)-1,2,4-triazol-1-yl]pentanal.

Molecular Properties

Compound Name2-ethyl-5-[5-(2-methylpropyl)-1,2,4-triazol-1-yl]pentanal
PubChem CID87814385
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name2-ethyl-5-[5-(2-methylpropyl)-1,2,4-triazol-1-yl]pentanal
SMILESCCC(C=O)CCCn1ncnc1CC(C)C
InChIInChI=1S/C13H23N3O/c1-4-12(9-17)6-5-7-16-13(8-11(2)3)14-10-15-16/h9-12H,4-8H2,1-3H3
InChIKeyURLBEYPIEAQXOJ-UHFFFAOYSA-N
XLogP2.48
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.48
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-ethyl-5-[5-(2-methylpropyl)-1,2,4-triazol-1-yl]pentanal?
The IUPAC name of 2-ethyl-5-[5-(2-methylpropyl)-1,2,4-triazol-1-yl]pentanal (CID 87814385) is 2-ethyl-5-[5-(2-methylpropyl)-1,2,4-triazol-1-yl]pentanal.
What is the SMILES notation for 2-ethyl-5-[5-(2-methylpropyl)-1,2,4-triazol-1-yl]pentanal?
The canonical SMILES for 2-ethyl-5-[5-(2-methylpropyl)-1,2,4-triazol-1-yl]pentanal is CCC(C=O)CCCn1ncnc1CC(C)C.
What is the InChIKey of 2-ethyl-5-[5-(2-methylpropyl)-1,2,4-triazol-1-yl]pentanal?
The InChIKey is URLBEYPIEAQXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-4-12(9-17)6-5-7-16-13(8-11(2)3)14-10-15-16/h9-12H,4-8H2,1-3H3.
What are the key properties of 2-ethyl-5-[5-(2-methylpropyl)-1,2,4-triazol-1-yl]pentanal?
2-ethyl-5-[5-(2-methylpropyl)-1,2,4-triazol-1-yl]pentanal has a molecular weight of 237.35 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[5-(2-methylpropyl)-1,2,4-triazol-1-yl]pentanal is sourced from PubChem (CID 87814385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).