N-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine

C12H16N6S — CID 80882789

IUPACN-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine
SMILESCNc1cncc(Sc2nnc3n2CCCCC3)n1
InChIInChI=1S/C12H16N6S/c1-13-9-7-14-8-11(15-9)19-12-17-16-10-5-3-2-4-6-18(10)12/h7-8H,2-6H2,1H3,(H,13,15)
InChIKeyJYFIJHHXUWNBAN-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.99
Rot. Bonds3

About N-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine

N-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine (PubChem CID 80882789) has the molecular formula C12H16N6S and a molecular weight of 276.37 g/mol. Its IUPAC name is N-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine
PubChem CID80882789
Molecular FormulaC12H16N6S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC NameN-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine
SMILESCNc1cncc(Sc2nnc3n2CCCCC3)n1
InChIInChI=1S/C12H16N6S/c1-13-9-7-14-8-11(15-9)19-12-17-16-10-5-3-2-4-6-18(10)12/h7-8H,2-6H2,1H3,(H,13,15)
InChIKeyJYFIJHHXUWNBAN-UHFFFAOYSA-N
XLogP1.99
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine?
The IUPAC name of N-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine (CID 80882789) is N-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine.
What is the SMILES notation for N-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine?
The canonical SMILES for N-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine is CNc1cncc(Sc2nnc3n2CCCCC3)n1.
What is the InChIKey of N-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine?
The InChIKey is JYFIJHHXUWNBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S/c1-13-9-7-14-8-11(15-9)19-12-17-16-10-5-3-2-4-6-18(10)12/h7-8H,2-6H2,1H3,(H,13,15).
What are the key properties of N-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine?
N-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine has a molecular weight of 276.37 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine is sourced from PubChem (CID 80882789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).