methyl 2-(ethylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate

C11H20N4O3S — CID 55129181

IUPACmethyl 2-(ethylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
SMILESCCNC(C)(CCSc1n[nH]c(=O)n1C)C(=O)OC
InChIInChI=1S/C11H20N4O3S/c1-5-12-11(2,8(16)18-4)6-7-19-10-14-13-9(17)15(10)3/h12H,5-7H2,1-4H3,(H,13,17)
InChIKeyUNSSFMFFVQPVBT-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.13
Rot. Bonds7

About methyl 2-(ethylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate

methyl 2-(ethylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate (PubChem CID 55129181) has the molecular formula C11H20N4O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl 2-(ethylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-(ethylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
PubChem CID55129181
Molecular FormulaC11H20N4O3S
Molecular Weight288.37 g/mol
Exact Mass288.13
IUPAC Namemethyl 2-(ethylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
SMILESCCNC(C)(CCSc1n[nH]c(=O)n1C)C(=O)OC
InChIInChI=1S/C11H20N4O3S/c1-5-12-11(2,8(16)18-4)6-7-19-10-14-13-9(17)15(10)3/h12H,5-7H2,1-4H3,(H,13,17)
InChIKeyUNSSFMFFVQPVBT-UHFFFAOYSA-N
XLogP0.13
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The IUPAC name of methyl 2-(ethylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate (CID 55129181) is methyl 2-(ethylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 2-(ethylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 2-(ethylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate is CCNC(C)(CCSc1n[nH]c(=O)n1C)C(=O)OC.
What is the InChIKey of methyl 2-(ethylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The InChIKey is UNSSFMFFVQPVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3S/c1-5-12-11(2,8(16)18-4)6-7-19-10-14-13-9(17)15(10)3/h12H,5-7H2,1-4H3,(H,13,17).
What are the key properties of methyl 2-(ethylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
methyl 2-(ethylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate has a molecular weight of 288.37 g/mol, XLogP of 0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate is sourced from PubChem (CID 55129181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).