3-(benzenesulfonyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one

C16H20N4O3S — CID 90652084

IUPAC3-(benzenesulfonyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1nc(C2CCCN2C(=O)CCS(=O)(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C16H20N4O3S/c1-12-17-16(19-18-12)14-8-5-10-20(14)15(21)9-11-24(22,23)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3,(H,17,18,19)
InChIKeyMWAJWZVPRKUIKL-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.64
Rot. Bonds5

About 3-(benzenesulfonyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 90652084) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID90652084
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name3-(benzenesulfonyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1nc(C2CCCN2C(=O)CCS(=O)(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C16H20N4O3S/c1-12-17-16(19-18-12)14-8-5-10-20(14)15(21)9-11-24(22,23)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3,(H,17,18,19)
InChIKeyMWAJWZVPRKUIKL-UHFFFAOYSA-N
XLogP1.64
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 99994061
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 91842583
3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 129492126
3-(benzenesulfonyl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one
CID 131916904
2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 99972032
1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone
CID 126431416
1H-indazol-3-yl-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 77079275
2-[(4-fluorophenyl)methyl-methylamino]-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 90652506
2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 77091112
2-(3-methyl-4-pyridinyl)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 129492191
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 124848973
2-(5-methoxy-2-pyridinyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 128970102

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one (CID 90652084) is 3-(benzenesulfonyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one is Cc1nc(C2CCCN2C(=O)CCS(=O)(=O)c2ccccc2)n[nH]1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is MWAJWZVPRKUIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-12-17-16(19-18-12)14-8-5-10-20(14)15(21)9-11-24(22,23)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3,(H,17,18,19).
What are the key properties of 3-(benzenesulfonyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 348.43 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90652084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).