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

C11H16N4 — CID 121183512

IUPAC8-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene
SMILESCn1cnnc1CN1C2C=CCC1CC2
InChIInChI=1S/C11H16N4/c1-14-8-12-13-11(14)7-15-9-3-2-4-10(15)6-5-9/h2-3,8-10H,4-7H2,1H3
InChIKeyCPSAGXIKZINTOA-UHFFFAOYSA-N
MW204.28 g/mol
LogP1.11
Rot. Bonds2

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

8-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 121183512) has the molecular formula C11H16N4 and a molecular weight of 204.28 g/mol. Its IUPAC name is 8-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID121183512
Molecular FormulaC11H16N4
Molecular Weight204.28 g/mol
Exact Mass204.14
IUPAC Name8-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene
SMILESCn1cnnc1CN1C2C=CCC1CC2
InChIInChI=1S/C11H16N4/c1-14-8-12-13-11(14)7-15-9-3-2-4-10(15)6-5-9/h2-3,8-10H,4-7H2,1H3
InChIKeyCPSAGXIKZINTOA-UHFFFAOYSA-N
XLogP1.11
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 51.11
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-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene (CID 121183512) is 8-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene is Cn1cnnc1CN1C2C=CCC1CC2.
What is the InChIKey of 8-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is CPSAGXIKZINTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4/c1-14-8-12-13-11(14)7-15-9-3-2-4-10(15)6-5-9/h2-3,8-10H,4-7H2,1H3.
What are the key properties of 8-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene?
8-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 204.28 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 121183512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).