3-(8-azabicyclo[3.2.1]oct-2-en-8-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

C13H18N4 — CID 121183514

IUPAC3-(8-azabicyclo[3.2.1]oct-2-en-8-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESC1=CC2CCC(C1)N2Cc1nnc2n1CCC2
InChIInChI=1S/C13H18N4/c1-3-10-6-7-11(4-1)17(10)9-13-15-14-12-5-2-8-16(12)13/h1,3,10-11H,2,4-9H2
InChIKeyKRYCFHYKKJZYQZ-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.52
Rot. Bonds2

About 3-(8-azabicyclo[3.2.1]oct-2-en-8-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

3-(8-azabicyclo[3.2.1]oct-2-en-8-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (PubChem CID 121183514) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(8-azabicyclo[3.2.1]oct-2-en-8-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.

Molecular Properties

Compound Name3-(8-azabicyclo[3.2.1]oct-2-en-8-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
PubChem CID121183514
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name3-(8-azabicyclo[3.2.1]oct-2-en-8-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESC1=CC2CCC(C1)N2Cc1nnc2n1CCC2
InChIInChI=1S/C13H18N4/c1-3-10-6-7-11(4-1)17(10)9-13-15-14-12-5-2-8-16(12)13/h1,3,10-11H,2,4-9H2
InChIKeyKRYCFHYKKJZYQZ-UHFFFAOYSA-N
XLogP1.52
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(8-azabicyclo[3.2.1]oct-2-en-8-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The IUPAC name of 3-(8-azabicyclo[3.2.1]oct-2-en-8-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (CID 121183514) is 3-(8-azabicyclo[3.2.1]oct-2-en-8-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.
What is the SMILES notation for 3-(8-azabicyclo[3.2.1]oct-2-en-8-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The canonical SMILES for 3-(8-azabicyclo[3.2.1]oct-2-en-8-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is C1=CC2CCC(C1)N2Cc1nnc2n1CCC2.
What is the InChIKey of 3-(8-azabicyclo[3.2.1]oct-2-en-8-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The InChIKey is KRYCFHYKKJZYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-3-10-6-7-11(4-1)17(10)9-13-15-14-12-5-2-8-16(12)13/h1,3,10-11H,2,4-9H2.
What are the key properties of 3-(8-azabicyclo[3.2.1]oct-2-en-8-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
3-(8-azabicyclo[3.2.1]oct-2-en-8-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole has a molecular weight of 230.31 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-azabicyclo[3.2.1]oct-2-en-8-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 121183514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).