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

C17H22N4O2S — CID 94017775

IUPAC3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESO=S(=O)(c1ccccc1)N1CCC[C@@H]1c1nnc2n1CCCCC2
InChIInChI=1S/C17H22N4O2S/c22-24(23,14-8-3-1-4-9-14)21-13-7-10-15(21)17-19-18-16-11-5-2-6-12-20(16)17/h1,3-4,8-9,15H,2,5-7,10-13H2/t15-/m1/s1
InChIKeyIEBUUBUCGYDHDY-OAHLLOKOSA-N
MW346.46 g/mol
LogP2.53
Rot. Bonds3

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

3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 94017775) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID94017775
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESO=S(=O)(c1ccccc1)N1CCC[C@@H]1c1nnc2n1CCCCC2
InChIInChI=1S/C17H22N4O2S/c22-24(23,14-8-3-1-4-9-14)21-13-7-10-15(21)17-19-18-16-11-5-2-6-12-20(16)17/h1,3-4,8-9,15H,2,5-7,10-13H2/t15-/m1/s1
InChIKeyIEBUUBUCGYDHDY-OAHLLOKOSA-N
XLogP2.53
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 55698155
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
(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
3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 110262982
1-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 95840026
3-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 126809488
1-(benzenesulfonyl)-2-thiophen-2-ylazepane
CID 22586782
1-(benzenesulfonyl)-2-(2-chlorophenyl)azepane
CID 53096134
3-pyridin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 56821908

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 94017775) is 3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is O=S(=O)(c1ccccc1)N1CCC[C@@H]1c1nnc2n1CCCCC2.
What is the InChIKey of 3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is IEBUUBUCGYDHDY-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N4O2S/c22-24(23,14-8-3-1-4-9-14)21-13-7-10-15(21)17-19-18-16-11-5-2-6-12-20(16)17/h1,3-4,8-9,15H,2,5-7,10-13H2/t15-/m1/s1.
What are the key properties of 3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 346.46 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 94017775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).