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

C10H18N4O3S — CID 55129287

IUPAC4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid
SMILESCCn1c(SCCC(C)(NC)C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H18N4O3S/c1-4-14-8(17)12-13-9(14)18-6-5-10(2,11-3)7(15)16/h11H,4-6H2,1-3H3,(H,12,17)(H,15,16)
InChIKeyNCPJDVLLCQFMOM-UHFFFAOYSA-N
MW274.35 g/mol
LogP0.14
Rot. Bonds7

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

4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid (PubChem CID 55129287) has the molecular formula C10H18N4O3S and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid
PubChem CID55129287
Molecular FormulaC10H18N4O3S
Molecular Weight274.35 g/mol
Exact Mass274.11
IUPAC Name4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid
SMILESCCn1c(SCCC(C)(NC)C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H18N4O3S/c1-4-14-8(17)12-13-9(14)18-6-5-10(2,11-3)7(15)16/h11H,4-6H2,1-3H3,(H,12,17)(H,15,16)
InChIKeyNCPJDVLLCQFMOM-UHFFFAOYSA-N
XLogP0.14
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid?
The IUPAC name of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid (CID 55129287) is 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid.
What is the SMILES notation for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid?
The canonical SMILES for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid is CCn1c(SCCC(C)(NC)C(=O)O)n[nH]c1=O.
What is the InChIKey of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid?
The InChIKey is NCPJDVLLCQFMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3S/c1-4-14-8(17)12-13-9(14)18-6-5-10(2,11-3)7(15)16/h11H,4-6H2,1-3H3,(H,12,17)(H,15,16).
What are the key properties of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid?
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid has a molecular weight of 274.35 g/mol, XLogP of 0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid is sourced from PubChem (CID 55129287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).