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

C17H22N4O3S2 — CID 91814471

IUPAC1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CC(S(=O)(=O)c3nncn3C)C2)cc1
InChIInChI=1S/C17H22N4O3S2/c1-12(2)25-14-6-4-13(5-7-14)8-16(22)21-9-15(10-21)26(23,24)17-19-18-11-20(17)3/h4-7,11-12,15H,8-10H2,1-3H3
InChIKeyBDKKFOADAUUACX-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.54
Rot. Bonds6

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

1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone (PubChem CID 91814471) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
PubChem CID91814471
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CC(S(=O)(=O)c3nncn3C)C2)cc1
InChIInChI=1S/C17H22N4O3S2/c1-12(2)25-14-6-4-13(5-7-14)8-16(22)21-9-15(10-21)26(23,24)17-19-18-11-20(17)3/h4-7,11-12,15H,8-10H2,1-3H3
InChIKeyBDKKFOADAUUACX-UHFFFAOYSA-N
XLogP1.54
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 129373830
1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 90585164
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
1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 110804623
2-(4-fluorophenyl)-1-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]ethanone
CID 91814537
N-[4-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 91814573
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 90591349
[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 91814503
4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-propan-2-ylsulfonylpiperidine
CID 90592398
2-cyclohexyl-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone
CID 90592311
2-(4-fluorophenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592908
N-[(4-chlorophenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine-1-carboxamide
CID 90592378

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone (CID 91814471) is 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone is CC(C)Sc1ccc(CC(=O)N2CC(S(=O)(=O)c3nncn3C)C2)cc1.
What is the InChIKey of 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The InChIKey is BDKKFOADAUUACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-12(2)25-14-6-4-13(5-7-14)8-16(22)21-9-15(10-21)26(23,24)17-19-18-11-20(17)3/h4-7,11-12,15H,8-10H2,1-3H3.
What are the key properties of 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone has a molecular weight of 394.52 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-(4-propan-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 91814471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).