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

C11H14N6S — CID 80647374

IUPAC6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine
SMILESNc1cncc(Sc2nnc3n2CCCCC3)n1
InChIInChI=1S/C11H14N6S/c12-8-6-13-7-10(14-8)18-11-16-15-9-4-2-1-3-5-17(9)11/h6-7H,1-5H2,(H2,12,14)
InChIKeyLIPCCSWYOUDTFX-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.53
Rot. Bonds2

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

6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine (PubChem CID 80647374) has the molecular formula C11H14N6S and a molecular weight of 262.34 g/mol. Its IUPAC name is 6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine.

Molecular Properties

Compound Name6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine
PubChem CID80647374
Molecular FormulaC11H14N6S
Molecular Weight262.34 g/mol
Exact Mass262.10
IUPAC Name6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine
SMILESNc1cncc(Sc2nnc3n2CCCCC3)n1
InChIInChI=1S/C11H14N6S/c12-8-6-13-7-10(14-8)18-11-16-15-9-4-2-1-3-5-17(9)11/h6-7H,1-5H2,(H2,12,14)
InChIKeyLIPCCSWYOUDTFX-UHFFFAOYSA-N
XLogP1.53
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine?
The IUPAC name of 6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine (CID 80647374) is 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 6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine?
The canonical SMILES for 6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine is Nc1cncc(Sc2nnc3n2CCCCC3)n1.
What is the InChIKey of 6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine?
The InChIKey is LIPCCSWYOUDTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6S/c12-8-6-13-7-10(14-8)18-11-16-15-9-4-2-1-3-5-17(9)11/h6-7H,1-5H2,(H2,12,14).
What are the key properties of 6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine?
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 262.34 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 80647374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).