ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoate

C12H20N4O3S — CID 62884163

IUPACethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoate
SMILESCCOC(=O)C(C)(CSc1n[nH]c(=O)n1C1CC1)NC
InChIInChI=1S/C12H20N4O3S/c1-4-19-9(17)12(2,13-3)7-20-11-15-14-10(18)16(11)8-5-6-8/h8,13H,4-7H2,1-3H3,(H,14,18)
InChIKeyMYZDZJQNGVSYEH-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.54
Rot. Bonds7

About ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoate

ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoate (PubChem CID 62884163) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoate
PubChem CID62884163
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Nameethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoate
SMILESCCOC(=O)C(C)(CSc1n[nH]c(=O)n1C1CC1)NC
InChIInChI=1S/C12H20N4O3S/c1-4-19-9(17)12(2,13-3)7-20-11-15-14-10(18)16(11)8-5-6-8/h8,13H,4-7H2,1-3H3,(H,14,18)
InChIKeyMYZDZJQNGVSYEH-UHFFFAOYSA-N
XLogP0.54
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoate?
The IUPAC name of ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoate (CID 62884163) is ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoate.
What is the SMILES notation for ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoate?
The canonical SMILES for ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoate is CCOC(=O)C(C)(CSc1n[nH]c(=O)n1C1CC1)NC.
What is the InChIKey of ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoate?
The InChIKey is MYZDZJQNGVSYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-4-19-9(17)12(2,13-3)7-20-11-15-14-10(18)16(11)8-5-6-8/h8,13H,4-7H2,1-3H3,(H,14,18).
What are the key properties of ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoate?
ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoate has a molecular weight of 300.38 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoate is sourced from PubChem (CID 62884163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).