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

C12H20N4O4S — CID 107786611

IUPACmethyl 2-methyl-2-(methylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoate
SMILESCNC(C)(CCCSc1nc(=O)c(=O)[nH]n1C)C(=O)OC
InChIInChI=1S/C12H20N4O4S/c1-12(13-2,10(19)20-4)6-5-7-21-11-14-8(17)9(18)15-16(11)3/h13H,5-7H2,1-4H3,(H,15,18)
InChIKeyWUKFKLRQOFFYOV-UHFFFAOYSA-N
MW316.38 g/mol
LogP-0.51
Rot. Bonds7

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

methyl 2-methyl-2-(methylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoate (PubChem CID 107786611) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 2-methyl-2-(methylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(methylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoate
PubChem CID107786611
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Namemethyl 2-methyl-2-(methylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoate
SMILESCNC(C)(CCCSc1nc(=O)c(=O)[nH]n1C)C(=O)OC
InChIInChI=1S/C12H20N4O4S/c1-12(13-2,10(19)20-4)6-5-7-21-11-14-8(17)9(18)15-16(11)3/h13H,5-7H2,1-4H3,(H,15,18)
InChIKeyWUKFKLRQOFFYOV-UHFFFAOYSA-N
XLogP-0.51
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

2-methyl-2-(methylamino)-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid
CID 114001504
methyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 62884685
2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-2-(propylamino)butanoic acid
CID 107786630
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
3-(4-bromobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785570
2-ethyl-2-(ethylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanenitrile
CID 107786559
3-(3-methoxy-2-oxopropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786321
ethyl 2-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoate
CID 107786665
3-(5-aminohexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784559
2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione
CID 107786291
3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784417

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(methylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoate?
The IUPAC name of methyl 2-methyl-2-(methylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoate (CID 107786611) is methyl 2-methyl-2-(methylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoate.
What is the SMILES notation for methyl 2-methyl-2-(methylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoate?
The canonical SMILES for methyl 2-methyl-2-(methylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoate is CNC(C)(CCCSc1nc(=O)c(=O)[nH]n1C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-(methylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoate?
The InChIKey is WUKFKLRQOFFYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-12(13-2,10(19)20-4)6-5-7-21-11-14-8(17)9(18)15-16(11)3/h13H,5-7H2,1-4H3,(H,15,18).
What are the key properties of methyl 2-methyl-2-(methylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoate?
methyl 2-methyl-2-(methylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoate has a molecular weight of 316.38 g/mol, XLogP of -0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(methylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoate is sourced from PubChem (CID 107786611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).