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

C15H19BrN4O2S2 — CID 55698155

IUPAC3-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESO=S(=O)(c1ccc(Br)s1)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C15H19BrN4O2S2/c16-12-7-8-14(23-12)24(21,22)20-10-4-5-11(20)15-18-17-13-6-2-1-3-9-19(13)15/h7-8,11H,1-6,9-10H2
InChIKeyMWTDIFHFGDSOBI-UHFFFAOYSA-N
MW431.38 g/mol
LogP3.35
Rot. Bonds3

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

3-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 55698155) has the molecular formula C15H19BrN4O2S2 and a molecular weight of 431.38 g/mol. Its IUPAC name is 3-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID55698155
Molecular FormulaC15H19BrN4O2S2
Molecular Weight431.38 g/mol
Exact Mass430.01
IUPAC Name3-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESO=S(=O)(c1ccc(Br)s1)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C15H19BrN4O2S2/c16-12-7-8-14(23-12)24(21,22)20-10-4-5-11(20)15-18-17-13-6-2-1-3-9-19(13)15/h7-8,11H,1-6,9-10H2
InChIKeyMWTDIFHFGDSOBI-UHFFFAOYSA-N
XLogP3.35
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 94017775
3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 55685232
3-[(2R)-1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 97253238
3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 55487842
3-[1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 47034047
2-(3-bromophenyl)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine
CID 63422446
(2R)-N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide
CID 94061295
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
(2R)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-fluorophenyl)pyrrolidine
CID 51855580
(2S)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine
CID 94080774
[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 43043075
3-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 126809488

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 55698155) is 3-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is O=S(=O)(c1ccc(Br)s1)N1CCCC1c1nnc2n1CCCCC2.
What is the InChIKey of 3-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is MWTDIFHFGDSOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O2S2/c16-12-7-8-14(23-12)24(21,22)20-10-4-5-11(20)15-18-17-13-6-2-1-3-9-19(13)15/h7-8,11H,1-6,9-10H2.
What are the key properties of 3-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 431.38 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 55698155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).