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

C11H18N4O3S — CID 55128677

IUPAC4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid
SMILESCNC(C)(CCSc1n[nH]c(=O)n1C1CC1)C(=O)O
InChIInChI=1S/C11H18N4O3S/c1-11(12-2,8(16)17)5-6-19-10-14-13-9(18)15(10)7-3-4-7/h7,12H,3-6H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyLQSDXUVGMIXKLI-UHFFFAOYSA-N
MW286.36 g/mol
LogP0.45
Rot. Bonds7

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

4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid (PubChem CID 55128677) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid
PubChem CID55128677
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid
SMILESCNC(C)(CCSc1n[nH]c(=O)n1C1CC1)C(=O)O
InChIInChI=1S/C11H18N4O3S/c1-11(12-2,8(16)17)5-6-19-10-14-13-9(18)15(10)7-3-4-7/h7,12H,3-6H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyLQSDXUVGMIXKLI-UHFFFAOYSA-N
XLogP0.45
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid?
The IUPAC name of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid (CID 55128677) is 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid.
What is the SMILES notation for 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid?
The canonical SMILES for 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid is CNC(C)(CCSc1n[nH]c(=O)n1C1CC1)C(=O)O.
What is the InChIKey of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid?
The InChIKey is LQSDXUVGMIXKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-11(12-2,8(16)17)5-6-19-10-14-13-9(18)15(10)7-3-4-7/h7,12H,3-6H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid?
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid has a molecular weight of 286.36 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid is sourced from PubChem (CID 55128677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).