1-(1,1-dioxothiolan-3-yl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one

C12H19N3O3S — CID 105112040

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
SMILESCCCn1ncnc1CC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C12H19N3O3S/c1-2-4-15-12(13-9-14-15)7-11(16)6-10-3-5-19(17,18)8-10/h9-10H,2-8H2,1H3
InChIKeyAZJZNJDJJAUMBJ-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.62
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one

1-(1,1-dioxothiolan-3-yl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one (PubChem CID 105112040) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
PubChem CID105112040
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
SMILESCCCn1ncnc1CC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C12H19N3O3S/c1-2-4-15-12(13-9-14-15)7-11(16)6-10-3-5-19(17,18)8-10/h9-10H,2-8H2,1H3
InChIKeyAZJZNJDJJAUMBJ-UHFFFAOYSA-N
XLogP0.62
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
CID 115779985
3-amino-3-cyclopropyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 116558471
1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105111236
1-cyclopropyl-1-hydroxy-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
CID 103455915
1-(3-aminocyclopentyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 116587159
N-[1-(1,1-dioxothiolan-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115336951
ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate
CID 112744630
1-(1,5-dimethylpyrazol-4-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 105112177
3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one
CID 103446445
1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105123439
1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol
CID 105108151
1-(1-ethoxycyclohexyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 116748443

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one (CID 105112040) is 1-(1,1-dioxothiolan-3-yl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one is CCCn1ncnc1CC(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one?
The InChIKey is AZJZNJDJJAUMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-2-4-15-12(13-9-14-15)7-11(16)6-10-3-5-19(17,18)8-10/h9-10H,2-8H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one?
1-(1,1-dioxothiolan-3-yl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one has a molecular weight of 285.37 g/mol, XLogP of 0.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one is sourced from PubChem (CID 105112040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).