1-[1-(2,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole

C13H16N4O2S — CID 121154922

IUPAC1-[1-(2,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole
SMILESCc1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)c(C)c1
InChIInChI=1S/C13H16N4O2S/c1-10-3-4-13(11(2)7-10)20(18,19)16-8-12(9-16)17-6-5-14-15-17/h3-7,12H,8-9H2,1-2H3
InChIKeyNXJLDSXLVWULMF-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.14
Rot. Bonds3

About 1-[1-(2,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole

1-[1-(2,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole (PubChem CID 121154922) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-[1-(2,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole.

Molecular Properties

Compound Name1-[1-(2,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole
PubChem CID121154922
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name1-[1-(2,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole
SMILESCc1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)c(C)c1
InChIInChI=1S/C13H16N4O2S/c1-10-3-4-13(11(2)7-10)20(18,19)16-8-12(9-16)17-6-5-14-15-17/h3-7,12H,8-9H2,1-2H3
InChIKeyNXJLDSXLVWULMF-UHFFFAOYSA-N
XLogP1.14
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 ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]triazole
CID 91625250
1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 121151092
1-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]triazole
CID 121154938
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721448
(3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol
CID 131932032
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595
3-bromo-1-(2,4-dimethylphenyl)sulfonylpiperidine
CID 80675434
1-(2,4-dimethylphenyl)sulfonyl-3-methylpiperidin-4-amine
CID 79867451
4-(2,4-dimethylphenyl)sulfonyl-2-methylmorpholine
CID 51294935
1-(2,4-dimethylphenyl)sulfonylpiperidin-3-amine
CID 43120028
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1-oxide
CID 110721585
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 86992431

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole?
The IUPAC name of 1-[1-(2,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole (CID 121154922) is 1-[1-(2,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole.
What is the SMILES notation for 1-[1-(2,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole?
The canonical SMILES for 1-[1-(2,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole is Cc1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)c(C)c1.
What is the InChIKey of 1-[1-(2,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole?
The InChIKey is NXJLDSXLVWULMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-10-3-4-13(11(2)7-10)20(18,19)16-8-12(9-16)17-6-5-14-15-17/h3-7,12H,8-9H2,1-2H3.
What are the key properties of 1-[1-(2,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole?
1-[1-(2,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole has a molecular weight of 292.36 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethylphenyl)sulfonylazetidin-3-yl]triazole is sourced from PubChem (CID 121154922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).