1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine

C9H15N5 — CID 62118296

IUPAC1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine
SMILES[H]/N=C1\CCCN1C(C)c1nncn1C
InChIInChI=1S/C9H15N5/c1-7(9-12-11-6-13(9)2)14-5-3-4-8(14)10/h6-7,10H,3-5H2,1-2H3/b10-8+
InChIKeyHYMGZPVCTKKJGW-CSKARUKUSA-N
MW193.25 g/mol
LogP0.95
Rot. Bonds2

About 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine

1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine (PubChem CID 62118296) has the molecular formula C9H15N5 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine.

Molecular Properties

Compound Name1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine
PubChem CID62118296
Molecular FormulaC9H15N5
Molecular Weight193.25 g/mol
Exact Mass193.13
IUPAC Name1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine
SMILES[H]/N=C1\CCCN1C(C)c1nncn1C
InChIInChI=1S/C9H15N5/c1-7(9-12-11-6-13(9)2)14-5-3-4-8(14)10/h6-7,10H,3-5H2,1-2H3/b10-8+
InChIKeyHYMGZPVCTKKJGW-CSKARUKUSA-N
XLogP0.95
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.95
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-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine?
The IUPAC name of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine (CID 62118296) is 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine.
What is the SMILES notation for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine?
The canonical SMILES for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine is [H]/N=C1\CCCN1C(C)c1nncn1C.
What is the InChIKey of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine?
The InChIKey is HYMGZPVCTKKJGW-CSKARUKUSA-N. The full InChI is InChI=1S/C9H15N5/c1-7(9-12-11-6-13(9)2)14-5-3-4-8(14)10/h6-7,10H,3-5H2,1-2H3/b10-8+.
What are the key properties of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine?
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine has a molecular weight of 193.25 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine is sourced from PubChem (CID 62118296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).