1-(3-ethyl-1,4-dithian-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone

C13H21N3OS2 — CID 113299349

IUPAC1-(3-ethyl-1,4-dithian-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
SMILESCCCn1ncnc1CC(=O)C1SCCSC1CC
InChIInChI=1S/C13H21N3OS2/c1-3-5-16-12(14-9-15-16)8-10(17)13-11(4-2)18-6-7-19-13/h9,11,13H,3-8H2,1-2H3
InChIKeyWBMBXXMFAWKTHQ-UHFFFAOYSA-N
MW299.47 g/mol
LogP2.43
Rot. Bonds6

About 1-(3-ethyl-1,4-dithian-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone

1-(3-ethyl-1,4-dithian-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 113299349) has the molecular formula C13H21N3OS2 and a molecular weight of 299.47 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
PubChem CID113299349
Molecular FormulaC13H21N3OS2
Molecular Weight299.47 g/mol
Exact Mass299.11
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
SMILESCCCn1ncnc1CC(=O)C1SCCSC1CC
InChIInChI=1S/C13H21N3OS2/c1-3-5-16-12(14-9-15-16)8-10(17)13-11(4-2)18-6-7-19-13/h9,11,13H,3-8H2,1-2H3
InChIKeyWBMBXXMFAWKTHQ-UHFFFAOYSA-N
XLogP2.43
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.47
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-amino-3-cyclopropyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 116558471
(E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103454304
1-(3-methyl-1,4-dithian-2-yl)-2-(1-propylimidazol-2-yl)ethanone
CID 115385686
3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one
CID 103446445
1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
CID 115779985
(E)-1-(2-propyl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103453420
1-[4-(propylamino)oxolan-3-yl]-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 116587763
3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116557013
1-(1,5-dimethylpyrazol-4-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 105112177
3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 116566382

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone (CID 113299349) is 1-(3-ethyl-1,4-dithian-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone is CCCn1ncnc1CC(=O)C1SCCSC1CC.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is WBMBXXMFAWKTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS2/c1-3-5-16-12(14-9-15-16)8-10(17)13-11(4-2)18-6-7-19-13/h9,11,13H,3-8H2,1-2H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone?
1-(3-ethyl-1,4-dithian-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 299.47 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,4-dithian-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 113299349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).