3-(6-chloropyrazin-2-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C11H12ClN5S — CID 43243245

IUPAC3-(6-chloropyrazin-2-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESClc1cncc(Sc2nnc3n2CCCCC3)n1
InChIInChI=1S/C11H12ClN5S/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
InChIKeyYNKHGYMMYZSMNR-UHFFFAOYSA-N
MW281.77 g/mol
LogP2.60
Rot. Bonds2

About 3-(6-chloropyrazin-2-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-(6-chloropyrazin-2-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 43243245) has the molecular formula C11H12ClN5S and a molecular weight of 281.77 g/mol. Its IUPAC name is 3-(6-chloropyrazin-2-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(6-chloropyrazin-2-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID43243245
Molecular FormulaC11H12ClN5S
Molecular Weight281.77 g/mol
Exact Mass281.05
IUPAC Name3-(6-chloropyrazin-2-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESClc1cncc(Sc2nnc3n2CCCCC3)n1
InChIInChI=1S/C11H12ClN5S/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
InChIKeyYNKHGYMMYZSMNR-UHFFFAOYSA-N
XLogP2.60
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloropyrazin-2-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(6-chloropyrazin-2-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 43243245) is 3-(6-chloropyrazin-2-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(6-chloropyrazin-2-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(6-chloropyrazin-2-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Clc1cncc(Sc2nnc3n2CCCCC3)n1.
What is the InChIKey of 3-(6-chloropyrazin-2-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is YNKHGYMMYZSMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5S/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.
What are the key properties of 3-(6-chloropyrazin-2-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(6-chloropyrazin-2-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 281.77 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloropyrazin-2-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 43243245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).