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

C16H20N4O3S — CID 91814463

IUPAC1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CC(S(=O)(=O)c2nncn2C)C1)c1ccccc1
InChIInChI=1S/C16H20N4O3S/c1-3-14(12-7-5-4-6-8-12)15(21)20-9-13(10-20)24(22,23)16-18-17-11-19(16)2/h4-8,11,13-14H,3,9-10H2,1-2H3
InChIKeyHQKUVZSRXFNHFB-UHFFFAOYSA-N
MW348.43 g/mol
LogP0.99
Rot. Bonds5

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

1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one (PubChem CID 91814463) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one
PubChem CID91814463
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CC(S(=O)(=O)c2nncn2C)C1)c1ccccc1
InChIInChI=1S/C16H20N4O3S/c1-3-14(12-7-5-4-6-8-12)15(21)20-9-13(10-20)24(22,23)16-18-17-11-19(16)2/h4-8,11,13-14H,3,9-10H2,1-2H3
InChIKeyHQKUVZSRXFNHFB-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one with MolForge

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Related Compounds

(2R)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one
CID 124759739
N-benzhydryl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine-1-carboxamide
CID 90592379
1-(3-aminoazetidin-1-yl)-2-phenylbutan-1-one
CID 63753267
3-(2-methylphenyl)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one
CID 91814478
(3,4-diethoxyphenyl)-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]methanone
CID 91814490
(2S)-2-phenyl-1-[3-(triazol-1-yl)azetidin-1-yl]butan-1-one
CID 129352862
2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 2970650
[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 91814503
(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
CID 1246525
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 80667782
1-[3-(2-bromoethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 80669505
2-cyclohexyl-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone
CID 90592311

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one (CID 91814463) is 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CC(S(=O)(=O)c2nncn2C)C1)c1ccccc1.
What is the InChIKey of 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one?
The InChIKey is HQKUVZSRXFNHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-3-14(12-7-5-4-6-8-12)15(21)20-9-13(10-20)24(22,23)16-18-17-11-19(16)2/h4-8,11,13-14H,3,9-10H2,1-2H3.
What are the key properties of 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one?
1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one has a molecular weight of 348.43 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 91814463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).