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

C11H18N4O4S — CID 21387749

IUPAC2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid
SMILESCOC(Nn1c(SC)nnc(C(C)(C)C)c1=O)C(=O)O
InChIInChI=1S/C11H18N4O4S/c1-11(2,3)6-8(16)15(10(20-5)13-12-6)14-7(19-4)9(17)18/h7,14H,1-5H3,(H,17,18)
InChIKeyZICMVGNPNLMUSL-UHFFFAOYSA-N
MW302.36 g/mol
LogP0.26
Rot. Bonds5

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

2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid (PubChem CID 21387749) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid.

Molecular Properties

Compound Name2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid
PubChem CID21387749
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Name2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid
SMILESCOC(Nn1c(SC)nnc(C(C)(C)C)c1=O)C(=O)O
InChIInChI=1S/C11H18N4O4S/c1-11(2,3)6-8(16)15(10(20-5)13-12-6)14-7(19-4)9(17)18/h7,14H,1-5H3,(H,17,18)
InChIKeyZICMVGNPNLMUSL-UHFFFAOYSA-N
XLogP0.26
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 50.26
H-Bond Donors ≤ 52
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-methoxyacetic acid?
The IUPAC name of 2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid (CID 21387749) is 2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid.
What is the SMILES notation for 2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid?
The canonical SMILES for 2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid is COC(Nn1c(SC)nnc(C(C)(C)C)c1=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-methoxyacetic acid?
The InChIKey is ZICMVGNPNLMUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-11(2,3)6-8(16)15(10(20-5)13-12-6)14-7(19-4)9(17)18/h7,14H,1-5H3,(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-methoxyacetic acid?
2-[(6-tert-butyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid has a molecular weight of 302.36 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 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-methoxyacetic acid is sourced from PubChem (CID 21387749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).