2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-hydroxyacetic acid

C10H16N4O4S — CID 21387764

IUPAC2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-hydroxyacetic acid
SMILESCSc1nnc(C(C)(C)C)c(=O)n1NC(O)C(=O)O
InChIInChI=1S/C10H16N4O4S/c1-10(2,3)5-7(16)14(9(19-4)12-11-5)13-6(15)8(17)18/h6,13,15H,1-4H3,(H,17,18)
InChIKeyMCVZHLYIHCOOJG-UHFFFAOYSA-N
MW288.33 g/mol
LogP-0.40
Rot. Bonds4

About 2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-hydroxyacetic acid

2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-hydroxyacetic acid (PubChem CID 21387764) has the molecular formula C10H16N4O4S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-hydroxyacetic acid
PubChem CID21387764
Molecular FormulaC10H16N4O4S
Molecular Weight288.33 g/mol
Exact Mass288.09
IUPAC Name2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-hydroxyacetic acid
SMILESCSc1nnc(C(C)(C)C)c(=O)n1NC(O)C(=O)O
InChIInChI=1S/C10H16N4O4S/c1-10(2,3)5-7(16)14(9(19-4)12-11-5)13-6(15)8(17)18/h6,13,15H,1-4H3,(H,17,18)
InChIKeyMCVZHLYIHCOOJG-UHFFFAOYSA-N
XLogP-0.40
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-hydroxyacetic acid?
The IUPAC name of 2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-hydroxyacetic acid (CID 21387764) is 2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-hydroxyacetic acid?
The canonical SMILES for 2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-hydroxyacetic acid is CSc1nnc(C(C)(C)C)c(=O)n1NC(O)C(=O)O.
What is the InChIKey of 2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-hydroxyacetic acid?
The InChIKey is MCVZHLYIHCOOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4S/c1-10(2,3)5-7(16)14(9(19-4)12-11-5)13-6(15)8(17)18/h6,13,15H,1-4H3,(H,17,18).
What are the key properties of 2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-hydroxyacetic acid?
2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-hydroxyacetic acid has a molecular weight of 288.33 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-hydroxyacetic acid is sourced from PubChem (CID 21387764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).