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

C13H15BrN4S — CID 115580543

IUPAC3-[(5-bromo-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESBrc1cncc(CSc2nnc3n2CCCCC3)c1
InChIInChI=1S/C13H15BrN4S/c14-11-6-10(7-15-8-11)9-19-13-17-16-12-4-2-1-3-5-18(12)13/h6-8H,1-5,9H2
InChIKeyYMDWLRHMFREIRA-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.45
Rot. Bonds3

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

3-[(5-bromo-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 115580543) has the molecular formula C13H15BrN4S and a molecular weight of 339.26 g/mol. Its IUPAC name is 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[(5-bromo-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID115580543
Molecular FormulaC13H15BrN4S
Molecular Weight339.26 g/mol
Exact Mass338.02
IUPAC Name3-[(5-bromo-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESBrc1cncc(CSc2nnc3n2CCCCC3)c1
InChIInChI=1S/C13H15BrN4S/c14-11-6-10(7-15-8-11)9-19-13-17-16-12-4-2-1-3-5-18(12)13/h6-8H,1-5,9H2
InChIKeyYMDWLRHMFREIRA-UHFFFAOYSA-N
XLogP3.45
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Related Compounds

3-[(5-bromothiophen-3-yl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71894607
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)pyridin-2-amine
CID 62467129
1-[(5-bromo-3-pyridinyl)methyl]azocane
CID 115580857
3-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 60626199
[5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)pyrazin-2-yl]hydrazine
CID 103062028
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetic acid
CID 16781444
5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)furan-3-carboxylic acid
CID 62269382
3-(6-chloropyrazin-2-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 43243245
3-[(6-chloro-2-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 79037531
3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 114870842
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)benzoic acid
CID 43415521
3-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)benzonitrile
CID 114483960

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 115580543) is 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Brc1cncc(CSc2nnc3n2CCCCC3)c1.
What is the InChIKey of 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is YMDWLRHMFREIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4S/c14-11-6-10(7-15-8-11)9-19-13-17-16-12-4-2-1-3-5-18(12)13/h6-8H,1-5,9H2.
What are the key properties of 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[(5-bromo-3-pyridinyl)methylsulfanyl]-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 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 115580543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).