3-(2-methylphenyl)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one

C16H20N4O3S — CID 91814478

IUPAC3-(2-methylphenyl)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one
SMILESCc1ccccc1CCC(=O)N1CC(S(=O)(=O)c2nncn2C)C1
InChIInChI=1S/C16H20N4O3S/c1-12-5-3-4-6-13(12)7-8-15(21)20-9-14(10-20)24(22,23)16-18-17-11-19(16)2/h3-6,11,14H,7-10H2,1-2H3
InChIKeyZHUDGUTTXIGFSQ-UHFFFAOYSA-N
MW348.43 g/mol
LogP0.74
Rot. Bonds5

About 3-(2-methylphenyl)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one

3-(2-methylphenyl)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one (PubChem CID 91814478) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one
PubChem CID91814478
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name3-(2-methylphenyl)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one
SMILESCc1ccccc1CCC(=O)N1CC(S(=O)(=O)c2nncn2C)C1
InChIInChI=1S/C16H20N4O3S/c1-12-5-3-4-6-13(12)7-8-15(21)20-9-14(10-20)24(22,23)16-18-17-11-19(16)2/h3-6,11,14H,7-10H2,1-2H3
InChIKeyZHUDGUTTXIGFSQ-UHFFFAOYSA-N
XLogP0.74
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 79411304
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one
CID 91814479
(2R)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one
CID 124759739
1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 91814471
1-(3-amino-5-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 79994133
3-(2,4-dimethoxyphenyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]propan-1-one
CID 90592217
(3,4-diethoxyphenyl)-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]methanone
CID 91814490
3-(2-bromophenyl)-1-(3-ethylsulfonylazetidin-1-yl)propan-1-one
CID 121164365
1-[3-(2-bromoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 80668955
3-(2-methylphenyl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 65418972
2-cyclohexyl-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone
CID 90592311
2-(3-methylphenoxy)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone
CID 90592138

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-methylphenyl)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one (CID 91814478) is 3-(2-methylphenyl)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-methylphenyl)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-methylphenyl)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one is Cc1ccccc1CCC(=O)N1CC(S(=O)(=O)c2nncn2C)C1.
What is the InChIKey of 3-(2-methylphenyl)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one?
The InChIKey is ZHUDGUTTXIGFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-12-5-3-4-6-13(12)7-8-15(21)20-9-14(10-20)24(22,23)16-18-17-11-19(16)2/h3-6,11,14H,7-10H2,1-2H3.
What are the key properties of 3-(2-methylphenyl)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one?
3-(2-methylphenyl)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one has a molecular weight of 348.43 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one is sourced from PubChem (CID 91814478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).