1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidin-2-imine

C8H13N5 — CID 130993322

IUPAC1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidin-2-imine
SMILES[H]/N=C1\CCCN1CCn1cnnc1
InChIInChI=1S/C8H13N5/c9-8-2-1-3-13(8)5-4-12-6-10-11-7-12/h6-7,9H,1-5H2/b9-8+
InChIKeyYPMVXUQBYJYLJM-CMDGGOBGSA-N
MW179.23 g/mol
LogP0.35
Rot. Bonds3

About 1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidin-2-imine

1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidin-2-imine (PubChem CID 130993322) has the molecular formula C8H13N5 and a molecular weight of 179.23 g/mol. Its IUPAC name is 1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidin-2-imine.

Molecular Properties

Compound Name1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidin-2-imine
PubChem CID130993322
Molecular FormulaC8H13N5
Molecular Weight179.23 g/mol
Exact Mass179.12
IUPAC Name1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidin-2-imine
SMILES[H]/N=C1\CCCN1CCn1cnnc1
InChIInChI=1S/C8H13N5/c9-8-2-1-3-13(8)5-4-12-6-10-11-7-12/h6-7,9H,1-5H2/b9-8+
InChIKeyYPMVXUQBYJYLJM-CMDGGOBGSA-N
XLogP0.35
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.23
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidin-2-imine?
The IUPAC name of 1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidin-2-imine (CID 130993322) is 1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidin-2-imine.
What is the SMILES notation for 1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidin-2-imine?
The canonical SMILES for 1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidin-2-imine is [H]/N=C1\CCCN1CCn1cnnc1.
What is the InChIKey of 1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidin-2-imine?
The InChIKey is YPMVXUQBYJYLJM-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H13N5/c9-8-2-1-3-13(8)5-4-12-6-10-11-7-12/h6-7,9H,1-5H2/b9-8+.
What are the key properties of 1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidin-2-imine?
1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidin-2-imine has a molecular weight of 179.23 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidin-2-imine is sourced from PubChem (CID 130993322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).