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

C13H18N6S — CID 78990311

IUPACN-ethyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine
SMILESCCNc1cncc(Sc2nnc3n2CCCCC3)n1
InChIInChI=1S/C13H18N6S/c1-2-15-10-8-14-9-12(16-10)20-13-18-17-11-6-4-3-5-7-19(11)13/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeyHTIMEPYZWXPYQB-UHFFFAOYSA-N
MW290.40 g/mol
LogP2.38
Rot. Bonds4

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

N-ethyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine (PubChem CID 78990311) has the molecular formula C13H18N6S and a molecular weight of 290.40 g/mol. Its IUPAC name is N-ethyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-ethyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine
PubChem CID78990311
Molecular FormulaC13H18N6S
Molecular Weight290.40 g/mol
Exact Mass290.13
IUPAC NameN-ethyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine
SMILESCCNc1cncc(Sc2nnc3n2CCCCC3)n1
InChIInChI=1S/C13H18N6S/c1-2-15-10-8-14-9-12(16-10)20-13-18-17-11-6-4-3-5-7-19(11)13/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeyHTIMEPYZWXPYQB-UHFFFAOYSA-N
XLogP2.38
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-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-ethyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine (CID 78990311) is N-ethyl-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-ethyl-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-ethyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine is CCNc1cncc(Sc2nnc3n2CCCCC3)n1.
What is the InChIKey of N-ethyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine?
The InChIKey is HTIMEPYZWXPYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6S/c1-2-15-10-8-14-9-12(16-10)20-13-18-17-11-6-4-3-5-7-19(11)13/h8-9H,2-7H2,1H3,(H,15,16).
What are the key properties of N-ethyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine?
N-ethyl-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 290.40 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-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 78990311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).