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

C11H8ClN3O4S — CID 107782719

IUPAC4-chloro-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C11H8ClN3O4S/c1-15-11(13-8(16)9(17)14-15)20-7-4-5(12)2-3-6(7)10(18)19/h2-4H,1H3,(H,14,17)(H,18,19)
InChIKeyUBHNCACNTDCICS-UHFFFAOYSA-N
MW313.72 g/mol
LogP0.97
Rot. Bonds3

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

4-chloro-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid (PubChem CID 107782719) has the molecular formula C11H8ClN3O4S and a molecular weight of 313.72 g/mol. Its IUPAC name is 4-chloro-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid
PubChem CID107782719
Molecular FormulaC11H8ClN3O4S
Molecular Weight313.72 g/mol
Exact Mass312.99
IUPAC Name4-chloro-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C11H8ClN3O4S/c1-15-11(13-8(16)9(17)14-15)20-7-4-5(12)2-3-6(7)10(18)19/h2-4H,1H3,(H,14,17)(H,18,19)
InChIKeyUBHNCACNTDCICS-UHFFFAOYSA-N
XLogP0.97
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

4-chloro-N'-hydroxy-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenecarboximidamide
CID 107785977
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboxylic acid
CID 114001047
4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 63513169
2-amino-3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid
CID 107785713
6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid
CID 107782711
3-[5-bromo-2-(hydroxymethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783559
4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid
CID 55181565
2-chloro-6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzaldehyde
CID 107783022
3-(2-amino-3-fluorophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785627
4-amino-N-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzamide
CID 107785632
3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786185
3-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785615

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid?
The IUPAC name of 4-chloro-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid (CID 107782719) is 4-chloro-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid?
The canonical SMILES for 4-chloro-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid is Cn1[nH]c(=O)c(=O)nc1Sc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid?
The InChIKey is UBHNCACNTDCICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O4S/c1-15-11(13-8(16)9(17)14-15)20-7-4-5(12)2-3-6(7)10(18)19/h2-4H,1H3,(H,14,17)(H,18,19).
What are the key properties of 4-chloro-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid?
4-chloro-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid has a molecular weight of 313.72 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 107782719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).