3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylic acid

C11H11N3O5S — CID 107785503

IUPAC3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1cc(CSc2nc(=O)c(=O)[nH]n2C)oc1C(=O)O
InChIInChI=1S/C11H11N3O5S/c1-5-3-6(19-7(5)10(17)18)4-20-11-12-8(15)9(16)13-14(11)2/h3H,4H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyMBGDODMJBDWIQK-UHFFFAOYSA-N
MW297.29 g/mol
LogP0.36
Rot. Bonds4

About 3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylic acid

3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 107785503) has the molecular formula C11H11N3O5S and a molecular weight of 297.29 g/mol. Its IUPAC name is 3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID107785503
Molecular FormulaC11H11N3O5S
Molecular Weight297.29 g/mol
Exact Mass297.04
IUPAC Name3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1cc(CSc2nc(=O)c(=O)[nH]n2C)oc1C(=O)O
InChIInChI=1S/C11H11N3O5S/c1-5-3-6(19-7(5)10(17)18)4-20-11-12-8(15)9(16)13-14(11)2/h3H,4H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyMBGDODMJBDWIQK-UHFFFAOYSA-N
XLogP0.36
TPSA118.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

2-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-3-carbohydrazide
CID 107782939
(E)-3-[5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 107786483
3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid
CID 43620919
3-[(2-aminophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001437
5-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 43620885
5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 61285924
2-amino-3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid
CID 107785713
3-(3-methoxy-2-oxopropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786321
5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 113430030
3-(2-hydroxy-2-phenylethyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786246
3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001487
3-[(6-amino-3-chloro-2-pyridinyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786693

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylic acid (CID 107785503) is 3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylic acid is Cc1cc(CSc2nc(=O)c(=O)[nH]n2C)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is MBGDODMJBDWIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5S/c1-5-3-6(19-7(5)10(17)18)4-20-11-12-8(15)9(16)13-14(11)2/h3H,4H2,1-2H3,(H,13,16)(H,17,18).
What are the key properties of 3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 297.29 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 107785503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).