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

C10H11N5O4S2 — CID 107785681

IUPAC3-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenesulfonamide
SMILESCn1[nH]c(=O)c(=O)nc1Sc1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C10H11N5O4S2/c1-15-10(13-8(16)9(17)14-15)20-7-3-2-5(4-6(7)11)21(12,18)19/h2-4H,11H2,1H3,(H,14,17)(H2,12,18,19)
InChIKeyMAUWYQPIXAKRQU-UHFFFAOYSA-N
MW329.36 g/mol
LogP-1.15
Rot. Bonds3

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

3-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenesulfonamide (PubChem CID 107785681) has the molecular formula C10H11N5O4S2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenesulfonamide
PubChem CID107785681
Molecular FormulaC10H11N5O4S2
Molecular Weight329.36 g/mol
Exact Mass329.03
IUPAC Name3-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenesulfonamide
SMILESCn1[nH]c(=O)c(=O)nc1Sc1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C10H11N5O4S2/c1-15-10(13-8(16)9(17)14-15)20-7-3-2-5(4-6(7)11)21(12,18)19/h2-4H,11H2,1H3,(H,14,17)(H2,12,18,19)
InChIKeyMAUWYQPIXAKRQU-UHFFFAOYSA-N
XLogP-1.15
TPSA153.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

3-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785615
3-[(5,6-diamino-2-pyridinyl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785726
4-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
CID 82899801
3-(2-amino-4-methylsulfonylphenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55129605
3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785698
3-[2-(aminomethyl)-5-bromophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783362
3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783560
2-chloro-6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzaldehyde
CID 107783022
4-chloro-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid
CID 107782719
2-methyl-3-[2-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107783333
3-amino-4-ethylsulfanylbenzenesulfonamide
CID 43153489
4-amino-3-(1-methylimidazol-2-yl)sulfanylbenzenesulfonamide
CID 70273184

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenesulfonamide (CID 107785681) is 3-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenesulfonamide is Cn1[nH]c(=O)c(=O)nc1Sc1ccc(S(N)(=O)=O)cc1N.
What is the InChIKey of 3-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenesulfonamide?
The InChIKey is MAUWYQPIXAKRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4S2/c1-15-10(13-8(16)9(17)14-15)20-7-3-2-5(4-6(7)11)21(12,18)19/h2-4H,11H2,1H3,(H,14,17)(H2,12,18,19).
What are the key properties of 3-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenesulfonamide?
3-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenesulfonamide has a molecular weight of 329.36 g/mol, XLogP of -1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenesulfonamide is sourced from PubChem (CID 107785681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).