2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde

C9H14N4O — CID 90016903

IUPAC2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde
SMILESCCn1nc(N2CCCC2)nc1C=O
InChIInChI=1S/C9H14N4O/c1-2-13-8(7-14)10-9(11-13)12-5-3-4-6-12/h7H,2-6H2,1H3
InChIKeySUMRNOMOZIYWBR-UHFFFAOYSA-N
MW194.24 g/mol
LogP0.71
Rot. Bonds3

About 2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde

2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde (PubChem CID 90016903) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is 2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde
PubChem CID90016903
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde
SMILESCCn1nc(N2CCCC2)nc1C=O
InChIInChI=1S/C9H14N4O/c1-2-13-8(7-14)10-9(11-13)12-5-3-4-6-12/h7H,2-6H2,1H3
InChIKeySUMRNOMOZIYWBR-UHFFFAOYSA-N
XLogP0.71
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde (CID 90016903) is 2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde is CCn1nc(N2CCCC2)nc1C=O.
What is the InChIKey of 2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is SUMRNOMOZIYWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O/c1-2-13-8(7-14)10-9(11-13)12-5-3-4-6-12/h7H,2-6H2,1H3.
What are the key properties of 2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde?
2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 194.24 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 90016903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).