1-[1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-3,5-dimethylpyrazol-4-yl]ethanone

C16H23N5O3S — CID 97435524

IUPAC1-[1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nn(CCc2nc(C)nn2[C@@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C16H23N5O3S/c1-10-16(12(3)22)11(2)20(18-10)7-5-15-17-13(4)19-21(15)14-6-8-25(23,24)9-14/h14H,5-9H2,1-4H3/t14-/m1/s1
InChIKeyMZTYEBCTUWDTFE-CQSZACIVSA-N
MW365.46 g/mol
LogP1.20
Rot. Bonds5

About 1-[1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-3,5-dimethylpyrazol-4-yl]ethanone

1-[1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-3,5-dimethylpyrazol-4-yl]ethanone (PubChem CID 97435524) has the molecular formula C16H23N5O3S and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-[1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-3,5-dimethylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-3,5-dimethylpyrazol-4-yl]ethanone
PubChem CID97435524
Molecular FormulaC16H23N5O3S
Molecular Weight365.46 g/mol
Exact Mass365.15
IUPAC Name1-[1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nn(CCc2nc(C)nn2[C@@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C16H23N5O3S/c1-10-16(12(3)22)11(2)20(18-10)7-5-15-17-13(4)19-21(15)14-6-8-25(23,24)9-14/h14H,5-9H2,1-4H3/t14-/m1/s1
InChIKeyMZTYEBCTUWDTFE-CQSZACIVSA-N
XLogP1.20
TPSA99.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-3,5-dimethylpyrazol-4-yl]ethanone with MolForge

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Related Compounds

3-[3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 72904081
3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16789231
(3S)-3-[5-[3-(1H-indol-3-yl)propyl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97453254
N-cyclooctyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 95860170
N-cyclooctyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 95860171
(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide
CID 97161027
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721
3-[3-cyclopentyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 72902830
1-(1-cycloheptyl-3,5-dimethylpyrazol-4-yl)ethanone
CID 82930287
1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(2S)-6-methylheptan-2-yl]pyrazole-4-carboxamide
CID 95859275
1-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]ethanone
CID 55110817
methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate
CID 65296313

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-3,5-dimethylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-3,5-dimethylpyrazol-4-yl]ethanone (CID 97435524) is 1-[1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-3,5-dimethylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-3,5-dimethylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-3,5-dimethylpyrazol-4-yl]ethanone is CC(=O)c1c(C)nn(CCc2nc(C)nn2[C@@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of 1-[1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-3,5-dimethylpyrazol-4-yl]ethanone?
The InChIKey is MZTYEBCTUWDTFE-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23N5O3S/c1-10-16(12(3)22)11(2)20(18-10)7-5-15-17-13(4)19-21(15)14-6-8-25(23,24)9-14/h14H,5-9H2,1-4H3/t14-/m1/s1.
What are the key properties of 1-[1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-3,5-dimethylpyrazol-4-yl]ethanone?
1-[1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-3,5-dimethylpyrazol-4-yl]ethanone has a molecular weight of 365.46 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-3,5-dimethylpyrazol-4-yl]ethanone is sourced from PubChem (CID 97435524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).