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

C11H20N4O3S — CID 62883110

IUPACmethyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
SMILESCCn1c(SCC(NC(C)C)C(=O)OC)n[nH]c1=O
InChIInChI=1S/C11H20N4O3S/c1-5-15-10(17)13-14-11(15)19-6-8(9(16)18-4)12-7(2)3/h7-8,12H,5-6H2,1-4H3,(H,13,17)
InChIKeyOYVKTUIBMZTYQW-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.22
Rot. Bonds7

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

methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanoate (PubChem CID 62883110) has the molecular formula C11H20N4O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
PubChem CID62883110
Molecular FormulaC11H20N4O3S
Molecular Weight288.37 g/mol
Exact Mass288.13
IUPAC Namemethyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
SMILESCCn1c(SCC(NC(C)C)C(=O)OC)n[nH]c1=O
InChIInChI=1S/C11H20N4O3S/c1-5-15-10(17)13-14-11(15)19-6-8(9(16)18-4)12-7(2)3/h7-8,12H,5-6H2,1-4H3,(H,13,17)
InChIKeyOYVKTUIBMZTYQW-UHFFFAOYSA-N
XLogP0.22
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 ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanoate?
The IUPAC name of methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanoate (CID 62883110) is methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanoate?
The canonical SMILES for methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanoate is CCn1c(SCC(NC(C)C)C(=O)OC)n[nH]c1=O.
What is the InChIKey of methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanoate?
The InChIKey is OYVKTUIBMZTYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3S/c1-5-15-10(17)13-14-11(15)19-6-8(9(16)18-4)12-7(2)3/h7-8,12H,5-6H2,1-4H3,(H,13,17).
What are the key properties of methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanoate?
methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanoate has a molecular weight of 288.37 g/mol, XLogP of 0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 62883110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).