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

C12H22N4O2S — CID 55193615

IUPACethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoate
SMILESCCOC(=O)C(C)(CCSc1nnc(C)n1C)NC
InChIInChI=1S/C12H22N4O2S/c1-6-18-10(17)12(3,13-4)7-8-19-11-15-14-9(2)16(11)5/h13H,6-8H2,1-5H3
InChIKeyAXQGISCMSPTNNZ-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.15
Rot. Bonds7

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

ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoate (PubChem CID 55193615) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoate
PubChem CID55193615
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Nameethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoate
SMILESCCOC(=O)C(C)(CCSc1nnc(C)n1C)NC
InChIInChI=1S/C12H22N4O2S/c1-6-18-10(17)12(3,13-4)7-8-19-11-15-14-9(2)16(11)5/h13H,6-8H2,1-5H3
InChIKeyAXQGISCMSPTNNZ-UHFFFAOYSA-N
XLogP1.15
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoate?
The IUPAC name of ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoate (CID 55193615) is ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoate.
What is the SMILES notation for ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoate?
The canonical SMILES for ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoate is CCOC(=O)C(C)(CCSc1nnc(C)n1C)NC.
What is the InChIKey of ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoate?
The InChIKey is AXQGISCMSPTNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-6-18-10(17)12(3,13-4)7-8-19-11-15-14-9(2)16(11)5/h13H,6-8H2,1-5H3.
What are the key properties of ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoate?
ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoate has a molecular weight of 286.40 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 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-methyl-2-(methylamino)butanoate is sourced from PubChem (CID 55193615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).