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

C10H16N4O3S — CID 55128771

IUPAC3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoic acid
SMILESCNC(C)(CSc1n[nH]c(=O)n1C1CC1)C(=O)O
InChIInChI=1S/C10H16N4O3S/c1-10(11-2,7(15)16)5-18-9-13-12-8(17)14(9)6-3-4-6/h6,11H,3-5H2,1-2H3,(H,12,17)(H,15,16)
InChIKeyCIXSUOTUYZJPBR-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.06
Rot. Bonds6

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

3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoic acid (PubChem CID 55128771) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoic acid
PubChem CID55128771
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoic acid
SMILESCNC(C)(CSc1n[nH]c(=O)n1C1CC1)C(=O)O
InChIInChI=1S/C10H16N4O3S/c1-10(11-2,7(15)16)5-18-9-13-12-8(17)14(9)6-3-4-6/h6,11H,3-5H2,1-2H3,(H,12,17)(H,15,16)
InChIKeyCIXSUOTUYZJPBR-UHFFFAOYSA-N
XLogP0.06
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoic acid?
The IUPAC name of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoic acid (CID 55128771) is 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoic acid?
The canonical SMILES for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoic acid is CNC(C)(CSc1n[nH]c(=O)n1C1CC1)C(=O)O.
What is the InChIKey of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoic acid?
The InChIKey is CIXSUOTUYZJPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-10(11-2,7(15)16)5-18-9-13-12-8(17)14(9)6-3-4-6/h6,11H,3-5H2,1-2H3,(H,12,17)(H,15,16).
What are the key properties of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoic acid?
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoic acid has a molecular weight of 272.33 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoic acid is sourced from PubChem (CID 55128771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).