1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]triazole

C13H16N4O2S — CID 121151092

IUPAC1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]triazole
SMILESCc1ccc(S(=O)(=O)N2CCC(n3ccnn3)C2)cc1
InChIInChI=1S/C13H16N4O2S/c1-11-2-4-13(5-3-11)20(18,19)16-8-6-12(10-16)17-9-7-14-15-17/h2-5,7,9,12H,6,8,10H2,1H3
InChIKeyXYSIBZBBABZEGN-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.22
Rot. Bonds3

About 1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]triazole

1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]triazole (PubChem CID 121151092) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]triazole.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]triazole
PubChem CID121151092
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]triazole
SMILESCc1ccc(S(=O)(=O)N2CCC(n3ccnn3)C2)cc1
InChIInChI=1S/C13H16N4O2S/c1-11-2-4-13(5-3-11)20(18,19)16-8-6-12(10-16)17-9-7-14-15-17/h2-5,7,9,12H,6,8,10H2,1H3
InChIKeyXYSIBZBBABZEGN-UHFFFAOYSA-N
XLogP1.22
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 99877483
1-[(3S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-3-yl]triazole
CID 99987995
1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-(triazol-1-yl)piperidine
CID 121151438
1-[1-(2,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole
CID 121154922
6-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 121151121
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
N-(3,4-dichloro-1H-indol-7-yl)-4-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 164863913
1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]triazole
CID 121154928
3-[1-[4-(4-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121160139
7-[3-(triazol-1-yl)piperidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 167926768
[4-(4-methylphenyl)phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone
CID 121151194
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]triazole?
The IUPAC name of 1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]triazole (CID 121151092) is 1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]triazole.
What is the SMILES notation for 1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]triazole?
The canonical SMILES for 1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]triazole is Cc1ccc(S(=O)(=O)N2CCC(n3ccnn3)C2)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]triazole?
The InChIKey is XYSIBZBBABZEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-11-2-4-13(5-3-11)20(18,19)16-8-6-12(10-16)17-9-7-14-15-17/h2-5,7,9,12H,6,8,10H2,1H3.
What are the key properties of 1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]triazole?
1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]triazole has a molecular weight of 292.36 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]triazole is sourced from PubChem (CID 121151092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).