3-[(3S)-1-[(2R)-2-methoxypropyl]sulfonylpiperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

C14H24N4O3S — CID 124628392

IUPAC3-[(3S)-1-[(2R)-2-methoxypropyl]sulfonylpiperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESCO[C@H](C)CS(=O)(=O)N1CCC[C@H](c2nnc3n2CCC3)C1
InChIInChI=1S/C14H24N4O3S/c1-11(21-2)10-22(19,20)17-7-3-5-12(9-17)14-16-15-13-6-4-8-18(13)14/h11-12H,3-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyXELUPPBWYZCWTL-NEPJUHHUSA-N
MW328.44 g/mol
LogP0.77
Rot. Bonds5

About 3-[(3S)-1-[(2R)-2-methoxypropyl]sulfonylpiperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

3-[(3S)-1-[(2R)-2-methoxypropyl]sulfonylpiperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (PubChem CID 124628392) has the molecular formula C14H24N4O3S and a molecular weight of 328.44 g/mol. Its IUPAC name is 3-[(3S)-1-[(2R)-2-methoxypropyl]sulfonylpiperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.

Molecular Properties

Compound Name3-[(3S)-1-[(2R)-2-methoxypropyl]sulfonylpiperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
PubChem CID124628392
Molecular FormulaC14H24N4O3S
Molecular Weight328.44 g/mol
Exact Mass328.16
IUPAC Name3-[(3S)-1-[(2R)-2-methoxypropyl]sulfonylpiperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESCO[C@H](C)CS(=O)(=O)N1CCC[C@H](c2nnc3n2CCC3)C1
InChIInChI=1S/C14H24N4O3S/c1-11(21-2)10-22(19,20)17-7-3-5-12(9-17)14-16-15-13-6-4-8-18(13)14/h11-12H,3-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyXELUPPBWYZCWTL-NEPJUHHUSA-N
XLogP0.77
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride
CID 146094303
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
(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-[(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
2-amino-3-methoxy-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 120984548
(3S)-3-(2-ethylimidazol-1-yl)-1-[(2S)-2-methoxypropyl]sulfonylpiperidine
CID 124830392
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
1-(2-methoxypropylsulfonyl)piperidin-4-amine
CID 120998704
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
2-tert-butylsulfanyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 134003001

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(2R)-2-methoxypropyl]sulfonylpiperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The IUPAC name of 3-[(3S)-1-[(2R)-2-methoxypropyl]sulfonylpiperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (CID 124628392) is 3-[(3S)-1-[(2R)-2-methoxypropyl]sulfonylpiperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.
What is the SMILES notation for 3-[(3S)-1-[(2R)-2-methoxypropyl]sulfonylpiperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The canonical SMILES for 3-[(3S)-1-[(2R)-2-methoxypropyl]sulfonylpiperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is CO[C@H](C)CS(=O)(=O)N1CCC[C@H](c2nnc3n2CCC3)C1.
What is the InChIKey of 3-[(3S)-1-[(2R)-2-methoxypropyl]sulfonylpiperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The InChIKey is XELUPPBWYZCWTL-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H24N4O3S/c1-11(21-2)10-22(19,20)17-7-3-5-12(9-17)14-16-15-13-6-4-8-18(13)14/h11-12H,3-10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of 3-[(3S)-1-[(2R)-2-methoxypropyl]sulfonylpiperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
3-[(3S)-1-[(2R)-2-methoxypropyl]sulfonylpiperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole has a molecular weight of 328.44 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[(2R)-2-methoxypropyl]sulfonylpiperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 124628392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).