8-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine

C13H18N6 — CID 115314782

IUPAC8-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1nnc2c(N3CCC4CCC(C3)N4)nccn12
InChIInChI=1S/C13H18N6/c1-9-16-17-13-12(14-5-7-19(9)13)18-6-4-10-2-3-11(8-18)15-10/h5,7,10-11,15H,2-4,6,8H2,1H3
InChIKeyVRTHCOPHTMMCDH-UHFFFAOYSA-N
MW258.33 g/mol
LogP0.76
Rot. Bonds1

About 8-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine

8-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 115314782) has the molecular formula C13H18N6 and a molecular weight of 258.33 g/mol. Its IUPAC name is 8-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name8-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID115314782
Molecular FormulaC13H18N6
Molecular Weight258.33 g/mol
Exact Mass258.16
IUPAC Name8-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1nnc2c(N3CCC4CCC(C3)N4)nccn12
InChIInChI=1S/C13H18N6/c1-9-16-17-13-12(14-5-7-19(9)13)18-6-4-10-2-3-11(8-18)15-10/h5,7,10-11,15H,2-4,6,8H2,1H3
InChIKeyVRTHCOPHTMMCDH-UHFFFAOYSA-N
XLogP0.76
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 8-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine (CID 115314782) is 8-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 8-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 8-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine is Cc1nnc2c(N3CCC4CCC(C3)N4)nccn12.
What is the InChIKey of 8-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is VRTHCOPHTMMCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6/c1-9-16-17-13-12(14-5-7-19(9)13)18-6-4-10-2-3-11(8-18)15-10/h5,7,10-11,15H,2-4,6,8H2,1H3.
What are the key properties of 8-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine?
8-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 258.33 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 115314782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).