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

C18H24BrN5 — CID 119033024

IUPAC3-[1-(5-bromo-3-methyl-2-pyridinyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1cc(Br)cnc1N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C18H24BrN5/c1-13-10-15(19)11-20-17(13)23-8-5-6-14(12-23)18-22-21-16-7-3-2-4-9-24(16)18/h10-11,14H,2-9,12H2,1H3
InChIKeyXXTPBTUFOPOMPZ-UHFFFAOYSA-N
MW390.33 g/mol
LogP3.85
Rot. Bonds2

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

3-[1-(5-bromo-3-methyl-2-pyridinyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 119033024) has the molecular formula C18H24BrN5 and a molecular weight of 390.33 g/mol. Its IUPAC name is 3-[1-(5-bromo-3-methyl-2-pyridinyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-(5-bromo-3-methyl-2-pyridinyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID119033024
Molecular FormulaC18H24BrN5
Molecular Weight390.33 g/mol
Exact Mass389.12
IUPAC Name3-[1-(5-bromo-3-methyl-2-pyridinyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1cc(Br)cnc1N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C18H24BrN5/c1-13-10-15(19)11-20-17(13)23-8-5-6-14(12-23)18-22-21-16-7-3-2-4-9-24(16)18/h10-11,14H,2-9,12H2,1H3
InChIKeyXXTPBTUFOPOMPZ-UHFFFAOYSA-N
XLogP3.85
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 133290557
[1-(5-bromo-3-methyl-2-pyridinyl)piperidin-3-yl]methanol
CID 79719028
5-bromo-3-methyl-2-(3-piperidin-1-ylpyrrolidin-1-yl)pyridine
CID 112699044
4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-6-methylquinazoline
CID 133292091
3-(1-quinolin-4-ylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 75370498
3-[1-(3-propan-2-yloxypyrazin-2-yl)piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 133470566
3-(1-pyrazin-2-ylpiperidin-3-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 133292022
1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 103738540
1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidin-3-amine
CID 79718817
N-[1-(5-bromo-3-methyl-2-pyridinyl)piperidin-3-yl]acetamide
CID 133359713
3-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 18144992
1-(5-bromo-3-methyl-2-pyridinyl)-N-methylpiperidine-3-sulfonamide
CID 84586788

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-bromo-3-methyl-2-pyridinyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[1-(5-bromo-3-methyl-2-pyridinyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 119033024) is 3-[1-(5-bromo-3-methyl-2-pyridinyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[1-(5-bromo-3-methyl-2-pyridinyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[1-(5-bromo-3-methyl-2-pyridinyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Cc1cc(Br)cnc1N1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of 3-[1-(5-bromo-3-methyl-2-pyridinyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is XXTPBTUFOPOMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN5/c1-13-10-15(19)11-20-17(13)23-8-5-6-14(12-23)18-22-21-16-7-3-2-4-9-24(16)18/h10-11,14H,2-9,12H2,1H3.
What are the key properties of 3-[1-(5-bromo-3-methyl-2-pyridinyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-(5-bromo-3-methyl-2-pyridinyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 390.33 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromo-3-methyl-2-pyridinyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 119033024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).