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

C11H14N6S — CID 80663965

IUPAC5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine
SMILESNc1cnc(Sc2nnc3n2CCCCC3)cn1
InChIInChI=1S/C11H14N6S/c12-8-6-14-10(7-13-8)18-11-16-15-9-4-2-1-3-5-17(9)11/h6-7H,1-5H2,(H2,12,13)
InChIKeyNGAGMTZAQGVHEX-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.53
Rot. Bonds2

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

5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine (PubChem CID 80663965) has the molecular formula C11H14N6S and a molecular weight of 262.34 g/mol. Its IUPAC name is 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine.

Molecular Properties

Compound Name5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine
PubChem CID80663965
Molecular FormulaC11H14N6S
Molecular Weight262.34 g/mol
Exact Mass262.10
IUPAC Name5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine
SMILESNc1cnc(Sc2nnc3n2CCCCC3)cn1
InChIInChI=1S/C11H14N6S/c12-8-6-14-10(7-13-8)18-11-16-15-9-4-2-1-3-5-17(9)11/h6-7H,1-5H2,(H2,12,13)
InChIKeyNGAGMTZAQGVHEX-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 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine?
The IUPAC name of 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine (CID 80663965) is 5-(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 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine?
The canonical SMILES for 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine is Nc1cnc(Sc2nnc3n2CCCCC3)cn1.
What is the InChIKey of 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine?
The InChIKey is NGAGMTZAQGVHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6S/c12-8-6-14-10(7-13-8)18-11-16-15-9-4-2-1-3-5-17(9)11/h6-7H,1-5H2,(H2,12,13).
What are the key properties of 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine?
5-(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 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine is sourced from PubChem (CID 80663965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).