methyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate

C9H15N3O2S — CID 104602571

IUPACmethyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)(C)CSc1ncnn1C
InChIInChI=1S/C9H15N3O2S/c1-9(2,7(13)14-4)5-15-8-10-6-11-12(8)3/h6H,5H2,1-4H3
InChIKeyGUBFELWOCCXSPC-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.11
Rot. Bonds4

About methyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate

methyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 104602571) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID104602571
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Namemethyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)(C)CSc1ncnn1C
InChIInChI=1S/C9H15N3O2S/c1-9(2,7(13)14-4)5-15-8-10-6-11-12(8)3/h6H,5H2,1-4H3
InChIKeyGUBFELWOCCXSPC-UHFFFAOYSA-N
XLogP1.11
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-methyl-2-(methylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104603911
methyl 2,2-dimethyl-3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 79622717
methyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate
CID 104603903
methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate
CID 104603907
2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
CID 104603895
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 104604202
methyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104602579
methyl 2-(methylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 104603816
methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate
CID 104603976
methyl 3-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylpropanoate
CID 103351434
2-(ethylamino)-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 104603871
methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoate
CID 79629737

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 104602571) is methyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate is COC(=O)C(C)(C)CSc1ncnn1C.
What is the InChIKey of methyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is GUBFELWOCCXSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-9(2,7(13)14-4)5-15-8-10-6-11-12(8)3/h6H,5H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
methyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 229.30 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 104602571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).