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

C12H20N4O4S — CID 107786630

IUPAC2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-2-(propylamino)butanoic acid
SMILESCCCNC(C)(CCSc1nc(=O)c(=O)[nH]n1C)C(=O)O
InChIInChI=1S/C12H20N4O4S/c1-4-6-13-12(2,10(19)20)5-7-21-11-14-8(17)9(18)15-16(11)3/h13H,4-7H2,1-3H3,(H,15,18)(H,19,20)
InChIKeyYBTIOKONDQJVKM-UHFFFAOYSA-N
MW316.38 g/mol
LogP-0.21
Rot. Bonds8

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

2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-2-(propylamino)butanoic acid (PubChem CID 107786630) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-2-(propylamino)butanoic acid
PubChem CID107786630
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-2-(propylamino)butanoic acid
SMILESCCCNC(C)(CCSc1nc(=O)c(=O)[nH]n1C)C(=O)O
InChIInChI=1S/C12H20N4O4S/c1-4-6-13-12(2,10(19)20)5-7-21-11-14-8(17)9(18)15-16(11)3/h13H,4-7H2,1-3H3,(H,15,18)(H,19,20)
InChIKeyYBTIOKONDQJVKM-UHFFFAOYSA-N
XLogP-0.21
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-2-(propylamino)butanoic acid?
The IUPAC name of 2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-2-(propylamino)butanoic acid (CID 107786630) is 2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-2-(propylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-2-(propylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-2-(propylamino)butanoic acid is CCCNC(C)(CCSc1nc(=O)c(=O)[nH]n1C)C(=O)O.
What is the InChIKey of 2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-2-(propylamino)butanoic acid?
The InChIKey is YBTIOKONDQJVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-4-6-13-12(2,10(19)20)5-7-21-11-14-8(17)9(18)15-16(11)3/h13H,4-7H2,1-3H3,(H,15,18)(H,19,20).
What are the key properties of 2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-2-(propylamino)butanoic acid?
2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-2-(propylamino)butanoic acid has a molecular weight of 316.38 g/mol, XLogP of -0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-2-(propylamino)butanoic acid is sourced from PubChem (CID 107786630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).