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

C9H15N5 — CID 80689571

IUPAC1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine
SMILES[H]/N=C1\CCCN1CCc1ncn(C)n1
InChIInChI=1S/C9H15N5/c1-13-7-11-9(12-13)4-6-14-5-2-3-8(14)10/h7,10H,2-6H2,1H3/b10-8+
InChIKeyMJWSUNHVYWMNCP-CSKARUKUSA-N
MW193.25 g/mol
LogP0.43
Rot. Bonds3

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

1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine (PubChem CID 80689571) has the molecular formula C9H15N5 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine.

Molecular Properties

Compound Name1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine
PubChem CID80689571
Molecular FormulaC9H15N5
Molecular Weight193.25 g/mol
Exact Mass193.13
IUPAC Name1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine
SMILES[H]/N=C1\CCCN1CCc1ncn(C)n1
InChIInChI=1S/C9H15N5/c1-13-7-11-9(12-13)4-6-14-5-2-3-8(14)10/h7,10H,2-6H2,1H3/b10-8+
InChIKeyMJWSUNHVYWMNCP-CSKARUKUSA-N
XLogP0.43
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.43
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-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine?
The IUPAC name of 1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine (CID 80689571) is 1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine.
What is the SMILES notation for 1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine?
The canonical SMILES for 1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine is [H]/N=C1\CCCN1CCc1ncn(C)n1.
What is the InChIKey of 1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine?
The InChIKey is MJWSUNHVYWMNCP-CSKARUKUSA-N. The full InChI is InChI=1S/C9H15N5/c1-13-7-11-9(12-13)4-6-14-5-2-3-8(14)10/h7,10H,2-6H2,1H3/b10-8+.
What are the key properties of 1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine?
1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine has a molecular weight of 193.25 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-2-imine is sourced from PubChem (CID 80689571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).