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

C11H20N4O3S — CID 62882926

IUPACethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCNC(CSc1n[nH]c(=O)n1CC)C(=O)OCC
InChIInChI=1S/C11H20N4O3S/c1-4-12-8(9(16)18-6-3)7-19-11-14-13-10(17)15(11)5-2/h8,12H,4-7H2,1-3H3,(H,13,17)
InChIKeyKIMHKKVXYKCSDT-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.22
Rot. Bonds8

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

ethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 62882926) has the molecular formula C11H20N4O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is ethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID62882926
Molecular FormulaC11H20N4O3S
Molecular Weight288.37 g/mol
Exact Mass288.13
IUPAC Nameethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCNC(CSc1n[nH]c(=O)n1CC)C(=O)OCC
InChIInChI=1S/C11H20N4O3S/c1-4-12-8(9(16)18-6-3)7-19-11-14-13-10(17)15(11)5-2/h8,12H,4-7H2,1-3H3,(H,13,17)
InChIKeyKIMHKKVXYKCSDT-UHFFFAOYSA-N
XLogP0.22
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-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-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 55129335
ethyl 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybutanoate
CID 82775263
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
CID 62882396
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanamide
CID 62882754
methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
CID 62883110
2-ethoxy-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 63099313
3-(2,2-diethoxyethylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one
CID 55249365
propan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 60626356
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide
CID 62882879
4-ethyl-3-[2-hydroxy-3-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883244
3-[2-cyclopropyl-2-(ethylamino)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64634336
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid
CID 55144175

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 62882926) is ethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is CCNC(CSc1n[nH]c(=O)n1CC)C(=O)OCC.
What is the InChIKey of ethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is KIMHKKVXYKCSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3S/c1-4-12-8(9(16)18-6-3)7-19-11-14-13-10(17)15(11)5-2/h8,12H,4-7H2,1-3H3,(H,13,17).
What are the key properties of ethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
ethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 288.37 g/mol, XLogP of 0.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 62882926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).