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

C13H15BrN4S — CID 114870842

IUPAC3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1cc(Sc2nnc3n2CCCCC3)ncc1Br
InChIInChI=1S/C13H15BrN4S/c1-9-7-12(15-8-10(9)14)19-13-17-16-11-5-3-2-4-6-18(11)13/h7-8H,2-6H2,1H3
InChIKeyHXKRGQIUJRBTOA-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.62
Rot. Bonds2

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

3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 114870842) has the molecular formula C13H15BrN4S and a molecular weight of 339.26 g/mol. Its IUPAC name is 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID114870842
Molecular FormulaC13H15BrN4S
Molecular Weight339.26 g/mol
Exact Mass338.02
IUPAC Name3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1cc(Sc2nnc3n2CCCCC3)ncc1Br
InChIInChI=1S/C13H15BrN4S/c1-9-7-12(15-8-10(9)14)19-13-17-16-11-5-3-2-4-6-18(11)13/h7-8H,2-6H2,1H3
InChIKeyHXKRGQIUJRBTOA-UHFFFAOYSA-N
XLogP3.62
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 114870842) is 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Cc1cc(Sc2nnc3n2CCCCC3)ncc1Br.
What is the InChIKey of 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is HXKRGQIUJRBTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4S/c1-9-7-12(15-8-10(9)14)19-13-17-16-11-5-3-2-4-6-18(11)13/h7-8H,2-6H2,1H3.
What are the key properties of 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 339.26 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 114870842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).