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

C10H18N4O3S — CID 55129335

IUPACmethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCNC(CSc1n[nH]c(=O)n1CC)C(=O)OC
InChIInChI=1S/C10H18N4O3S/c1-4-11-7(8(15)17-3)6-18-10-13-12-9(16)14(10)5-2/h7,11H,4-6H2,1-3H3,(H,12,16)
InChIKeyLWKBMADBJAKJJN-UHFFFAOYSA-N
MW274.35 g/mol
LogP-0.17
Rot. Bonds7

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

methyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 55129335) has the molecular formula C10H18N4O3S and a molecular weight of 274.35 g/mol. Its IUPAC name is methyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID55129335
Molecular FormulaC10H18N4O3S
Molecular Weight274.35 g/mol
Exact Mass274.11
IUPAC Namemethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCNC(CSc1n[nH]c(=O)n1CC)C(=O)OC
InChIInChI=1S/C10H18N4O3S/c1-4-11-7(8(15)17-3)6-18-10-13-12-9(16)14(10)5-2/h7,11H,4-6H2,1-3H3,(H,12,16)
InChIKeyLWKBMADBJAKJJN-UHFFFAOYSA-N
XLogP-0.17
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 55129335) is methyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 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)OC.
What is the InChIKey of methyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is LWKBMADBJAKJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3S/c1-4-11-7(8(15)17-3)6-18-10-13-12-9(16)14(10)5-2/h7,11H,4-6H2,1-3H3,(H,12,16).
What are the key properties of methyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
methyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 274.35 g/mol, XLogP of -0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 55129335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).