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

C8H11N3O4S — CID 107782806

IUPAC3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C8H11N3O4S/c1-4(3-5(12)13)16-8-9-6(14)7(15)10-11(8)2/h4H,3H2,1-2H3,(H,10,15)(H,12,13)
InChIKeyCFQHHQKYXTZICA-UHFFFAOYSA-N
MW245.26 g/mol
LogP-0.58
Rot. Bonds4

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

3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid (PubChem CID 107782806) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid
PubChem CID107782806
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C8H11N3O4S/c1-4(3-5(12)13)16-8-9-6(14)7(15)10-11(8)2/h4H,3H2,1-2H3,(H,10,15)(H,12,13)
InChIKeyCFQHHQKYXTZICA-UHFFFAOYSA-N
XLogP-0.58
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-amino-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoic acid
CID 107786636
2-amino-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanamide
CID 114001510
2-methyl-3-[4-(methylamino)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione
CID 107784535
3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786267
3-[3-(ethylamino)pentan-2-ylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001259
3-(3-amino-1-hydroxypentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001276
3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 62884573
2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione
CID 107786291
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanehydrazide
CID 107782929
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile
CID 107785926
3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784417
2-methyl-3-[3-(propylamino)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione
CID 107784524

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid (CID 107782806) is 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid is CC(CC(=O)O)Sc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid?
The InChIKey is CFQHHQKYXTZICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S/c1-4(3-5(12)13)16-8-9-6(14)7(15)10-11(8)2/h4H,3H2,1-2H3,(H,10,15)(H,12,13).
What are the key properties of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid?
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid has a molecular weight of 245.26 g/mol, XLogP of -0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 107782806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).