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

C11H18N4O3S — CID 55128724

IUPACethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoate
SMILESCCOC(=O)C(CSc1n[nH]c(=O)n1C1CC1)NC
InChIInChI=1S/C11H18N4O3S/c1-3-18-9(16)8(12-2)6-19-11-14-13-10(17)15(11)7-4-5-7/h7-8,12H,3-6H2,1-2H3,(H,13,17)
InChIKeyHQYKETMGTBUIAS-UHFFFAOYSA-N
MW286.36 g/mol
LogP0.15
Rot. Bonds7

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

ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoate (PubChem CID 55128724) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoate
PubChem CID55128724
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Nameethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoate
SMILESCCOC(=O)C(CSc1n[nH]c(=O)n1C1CC1)NC
InChIInChI=1S/C11H18N4O3S/c1-3-18-9(16)8(12-2)6-19-11-14-13-10(17)15(11)7-4-5-7/h7-8,12H,3-6H2,1-2H3,(H,13,17)
InChIKeyHQYKETMGTBUIAS-UHFFFAOYSA-N
XLogP0.15
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
CID 8627005
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
CID 8889853
ethyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 16365309
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 40720092
methyl 2-[[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
CID 40748983
ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 55023680
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid
CID 55128722
2-(cyclopropylamino)-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 55128723
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoic acid
CID 55128771
2-(ethylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 55128816
methyl 2-amino-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 55128860
methyl 2-methyl-2-(methylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 55128909

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoate?
The IUPAC name of ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoate (CID 55128724) is ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoate.
What is the SMILES notation for ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoate?
The canonical SMILES for ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoate is CCOC(=O)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-(methylamino)propanoate?
The InChIKey is HQYKETMGTBUIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-3-18-9(16)8(12-2)6-19-11-14-13-10(17)15(11)7-4-5-7/h7-8,12H,3-6H2,1-2H3,(H,13,17).
What are the key properties of ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoate?
ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoate has a molecular weight of 286.36 g/mol, XLogP of 0.15, 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-(methylamino)propanoate is sourced from PubChem (CID 55128724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).