3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride

C12H19FN4O2S — CID 146094303

IUPAC3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride
SMILESO=S(=O)(F)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C12H19FN4O2S/c13-20(18,19)16-7-4-5-10(9-16)12-15-14-11-6-2-1-3-8-17(11)12/h10H,1-9H2
InChIKeyBSZLJRNKGYIWGB-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.40
Rot. Bonds2

About 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride

3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride (PubChem CID 146094303) has the molecular formula C12H19FN4O2S and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride.

Molecular Properties

Compound Name3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride
PubChem CID146094303
Molecular FormulaC12H19FN4O2S
Molecular Weight302.38 g/mol
Exact Mass302.12
IUPAC Name3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride
SMILESO=S(=O)(F)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C12H19FN4O2S/c13-20(18,19)16-7-4-5-10(9-16)12-15-14-11-6-2-1-3-8-17(11)12/h10H,1-9H2
InChIKeyBSZLJRNKGYIWGB-UHFFFAOYSA-N
XLogP1.40
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride with MolForge

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Related Compounds

3-[(3S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 97185106
5-chloro-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 75373960
(1-propylsulfonylpiperidin-3-yl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 55683596
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947532
3-[(3S)-1-[(2R)-2-methoxypropyl]sulfonylpiperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 124628392
3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71942908
3-[(3R)-1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 97101028
3-[1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71937129
[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 42024911
(3R)-3-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]oxolan-2-one
CID 95286671
phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
3-[1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 133292080

Frequently Asked Questions

What is the IUPAC name of 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride?
The IUPAC name of 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride (CID 146094303) is 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride.
What is the SMILES notation for 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride?
The canonical SMILES for 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride is O=S(=O)(F)N1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride?
The InChIKey is BSZLJRNKGYIWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O2S/c13-20(18,19)16-7-4-5-10(9-16)12-15-14-11-6-2-1-3-8-17(11)12/h10H,1-9H2.
What are the key properties of 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride?
3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride has a molecular weight of 302.38 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride is sourced from PubChem (CID 146094303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).