8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene

C12H18N4 — CID 121183513

IUPAC8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene
SMILESCc1nnc(CN2C3C=CCC2CC3)n1C
InChIInChI=1S/C12H18N4/c1-9-13-14-12(15(9)2)8-16-10-4-3-5-11(16)7-6-10/h3-4,10-11H,5-8H2,1-2H3
InChIKeyNUDBGKBODOPOBG-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.42
Rot. Bonds2

About 8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene

8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 121183513) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID121183513
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene
SMILESCc1nnc(CN2C3C=CCC2CC3)n1C
InChIInChI=1S/C12H18N4/c1-9-13-14-12(15(9)2)8-16-10-4-3-5-11(16)7-6-10/h3-4,10-11H,5-8H2,1-2H3
InChIKeyNUDBGKBODOPOBG-UHFFFAOYSA-N
XLogP1.42
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.42
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 8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene (CID 121183513) is 8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene is Cc1nnc(CN2C3C=CCC2CC3)n1C.
What is the InChIKey of 8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is NUDBGKBODOPOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-9-13-14-12(15(9)2)8-16-10-4-3-5-11(16)7-6-10/h3-4,10-11H,5-8H2,1-2H3.
What are the key properties of 8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene?
8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 218.30 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 121183513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).