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

C13H20N4O4S — CID 124925408

IUPAC(2R)-2-[(6-cyclohexyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid
SMILESCO[C@@H](Nn1c(SC)nnc(C2CCCCC2)c1=O)C(=O)O
InChIInChI=1S/C13H20N4O4S/c1-21-10(12(19)20)16-17-11(18)9(14-15-13(17)22-2)8-6-4-3-5-7-8/h8,10,16H,3-7H2,1-2H3,(H,19,20)/t10-/m1/s1
InChIKeyACSKBUHBQFRMTI-SNVBAGLBSA-N
MW328.39 g/mol
LogP1.01
Rot. Bonds6

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

(2R)-2-[(6-cyclohexyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid (PubChem CID 124925408) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is (2R)-2-[(6-cyclohexyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid.

Molecular Properties

Compound Name(2R)-2-[(6-cyclohexyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid
PubChem CID124925408
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Name(2R)-2-[(6-cyclohexyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid
SMILESCO[C@@H](Nn1c(SC)nnc(C2CCCCC2)c1=O)C(=O)O
InChIInChI=1S/C13H20N4O4S/c1-21-10(12(19)20)16-17-11(18)9(14-15-13(17)22-2)8-6-4-3-5-7-8/h8,10,16H,3-7H2,1-2H3,(H,19,20)/t10-/m1/s1
InChIKeyACSKBUHBQFRMTI-SNVBAGLBSA-N
XLogP1.01
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-[(6-cyclohexyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-cyclohexyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid?
The IUPAC name of (2R)-2-[(6-cyclohexyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid (CID 124925408) is (2R)-2-[(6-cyclohexyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid.
What is the SMILES notation for (2R)-2-[(6-cyclohexyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid?
The canonical SMILES for (2R)-2-[(6-cyclohexyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid is CO[C@@H](Nn1c(SC)nnc(C2CCCCC2)c1=O)C(=O)O.
What is the InChIKey of (2R)-2-[(6-cyclohexyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid?
The InChIKey is ACSKBUHBQFRMTI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-21-10(12(19)20)16-17-11(18)9(14-15-13(17)22-2)8-6-4-3-5-7-8/h8,10,16H,3-7H2,1-2H3,(H,19,20)/t10-/m1/s1.
What are the key properties of (2R)-2-[(6-cyclohexyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid?
(2R)-2-[(6-cyclohexyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid has a molecular weight of 328.39 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-cyclohexyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)amino]-2-methoxyacetic acid is sourced from PubChem (CID 124925408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).