2-methyl-2-(methylamino)-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid

C10H16N4O4S — CID 114001504

IUPAC2-methyl-2-(methylamino)-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid
SMILESCNC(C)(CCSc1nc(=O)c(=O)[nH]n1C)C(=O)O
InChIInChI=1S/C10H16N4O4S/c1-10(11-2,8(17)18)4-5-19-9-12-6(15)7(16)13-14(9)3/h11H,4-5H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyCNXINEXYTSQPBM-UHFFFAOYSA-N
MW288.33 g/mol
LogP-0.99
Rot. Bonds6

About 2-methyl-2-(methylamino)-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid

2-methyl-2-(methylamino)-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid (PubChem CID 114001504) has the molecular formula C10H16N4O4S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid
PubChem CID114001504
Molecular FormulaC10H16N4O4S
Molecular Weight288.33 g/mol
Exact Mass288.09
IUPAC Name2-methyl-2-(methylamino)-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid
SMILESCNC(C)(CCSc1nc(=O)c(=O)[nH]n1C)C(=O)O
InChIInChI=1S/C10H16N4O4S/c1-10(11-2,8(17)18)4-5-19-9-12-6(15)7(16)13-14(9)3/h11H,4-5H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyCNXINEXYTSQPBM-UHFFFAOYSA-N
XLogP-0.99
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-methyl-2-(methylamino)-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid with MolForge

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Related Compounds

2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-2-(propylamino)butanoic acid
CID 107786630
methyl 2-methyl-2-(methylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoate
CID 107786611
2-(ethylamino)-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanamide
CID 107786633
2-methyl-3-(4-oxohexylsulfanyl)-1H-1,2,4-triazine-5,6-dione
CID 107786378
2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione
CID 107786291
3-(4-bromobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785570
3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784417
3-(2-ethyl-2-hydroxybutyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786279
3-(3-methoxy-2-oxopropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786321
3-[2-(ethylamino)-3,3-dimethylbutyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784471
2-amino-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoic acid
CID 107786636
ethyl 2-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoate
CID 107786665

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-methyl-2-(methylamino)-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid (CID 114001504) is 2-methyl-2-(methylamino)-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-methyl-2-(methylamino)-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-methyl-2-(methylamino)-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid is CNC(C)(CCSc1nc(=O)c(=O)[nH]n1C)C(=O)O.
What is the InChIKey of 2-methyl-2-(methylamino)-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid?
The InChIKey is CNXINEXYTSQPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4S/c1-10(11-2,8(17)18)4-5-19-9-12-6(15)7(16)13-14(9)3/h11H,4-5H2,1-3H3,(H,13,16)(H,17,18).
What are the key properties of 2-methyl-2-(methylamino)-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid?
2-methyl-2-(methylamino)-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid has a molecular weight of 288.33 g/mol, XLogP of -0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 114001504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).