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

C7H10N4O — CID 141381927

IUPAC2-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1ncnn1N1CCCC1
InChIInChI=1S/C7H10N4O/c12-5-7-8-6-9-11(7)10-3-1-2-4-10/h5-6H,1-4H2
InChIKeyRSPOEZQLSWCKEC-UHFFFAOYSA-N
MW166.18 g/mol
LogP-0.18
Rot. Bonds2

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

2-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde (PubChem CID 141381927) has the molecular formula C7H10N4O and a molecular weight of 166.18 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde
PubChem CID141381927
Molecular FormulaC7H10N4O
Molecular Weight166.18 g/mol
Exact Mass166.09
IUPAC Name2-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1ncnn1N1CCCC1
InChIInChI=1S/C7H10N4O/c12-5-7-8-6-9-11(7)10-3-1-2-4-10/h5-6H,1-4H2
InChIKeyRSPOEZQLSWCKEC-UHFFFAOYSA-N
XLogP-0.18
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-0.18
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-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 2-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde (CID 141381927) is 2-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 2-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 2-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde is O=Cc1ncnn1N1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is RSPOEZQLSWCKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O/c12-5-7-8-6-9-11(7)10-3-1-2-4-10/h5-6H,1-4H2.
What are the key properties of 2-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde?
2-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 166.18 g/mol, XLogP of -0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 141381927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).