ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethyl-3-oxobutanoate

C12H19N3O3S — CID 113369858

IUPACethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)CSc1nnc(C)n1C
InChIInChI=1S/C12H19N3O3S/c1-6-18-10(17)12(3,4)9(16)7-19-11-14-13-8(2)15(11)5/h6-7H2,1-5H3
InChIKeyAXEKWBXSOWPOEU-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.37
Rot. Bonds6

About ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethyl-3-oxobutanoate

ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethyl-3-oxobutanoate (PubChem CID 113369858) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethyl-3-oxobutanoate
PubChem CID113369858
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Nameethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)CSc1nnc(C)n1C
InChIInChI=1S/C12H19N3O3S/c1-6-18-10(17)12(3,4)9(16)7-19-11-14-13-8(2)15(11)5/h6-7H2,1-5H3
InChIKeyAXEKWBXSOWPOEU-UHFFFAOYSA-N
XLogP1.37
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethyl-3-oxobutanoate with MolForge

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Related Compounds

ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate
CID 65127679
ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 64703746
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 1451146
1-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-ol
CID 64814233
ethyl (E)-3-[4-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]prop-2-enoate
CID 17450542
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid
CID 76996280
methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate
CID 63465494
ethyl 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 646397
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropan-1-amine
CID 63404886
2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-1-ol
CID 64806536
ethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 19716000
5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanamide
CID 63464606

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethyl-3-oxobutanoate?
The IUPAC name of ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethyl-3-oxobutanoate (CID 113369858) is ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethyl-3-oxobutanoate is CCOC(=O)C(C)(C)C(=O)CSc1nnc(C)n1C.
What is the InChIKey of ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethyl-3-oxobutanoate?
The InChIKey is AXEKWBXSOWPOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-6-18-10(17)12(3,4)9(16)7-19-11-14-13-8(2)15(11)5/h6-7H2,1-5H3.
What are the key properties of ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethyl-3-oxobutanoate?
ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethyl-3-oxobutanoate has a molecular weight of 285.37 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethyl-3-oxobutanoate is sourced from PubChem (CID 113369858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).