4-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide

C9H11N5O3S2 — CID 82899801

IUPAC4-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
SMILESCn1c(Sc2cc(S(N)(=O)=O)ccc2N)n[nH]c1=O
InChIInChI=1S/C9H11N5O3S2/c1-14-8(15)12-13-9(14)18-7-4-5(19(11,16)17)2-3-6(7)10/h2-4H,10H2,1H3,(H,12,15)(H2,11,16,17)
InChIKeyZOEWPZSRDBTEKZ-UHFFFAOYSA-N
MW301.35 g/mol
LogP-0.51
Rot. Bonds3

About 4-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide

4-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide (PubChem CID 82899801) has the molecular formula C9H11N5O3S2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
PubChem CID82899801
Molecular FormulaC9H11N5O3S2
Molecular Weight301.35 g/mol
Exact Mass301.03
IUPAC Name4-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
SMILESCn1c(Sc2cc(S(N)(=O)=O)ccc2N)n[nH]c1=O
InChIInChI=1S/C9H11N5O3S2/c1-14-8(15)12-13-9(14)18-7-4-5(19(11,16)17)2-3-6(7)10/h2-4H,10H2,1H3,(H,12,15)(H2,11,16,17)
InChIKeyZOEWPZSRDBTEKZ-UHFFFAOYSA-N
XLogP-0.51
TPSA136.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide?
The IUPAC name of 4-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide (CID 82899801) is 4-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide?
The canonical SMILES for 4-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide is Cn1c(Sc2cc(S(N)(=O)=O)ccc2N)n[nH]c1=O.
What is the InChIKey of 4-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide?
The InChIKey is ZOEWPZSRDBTEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3S2/c1-14-8(15)12-13-9(14)18-7-4-5(19(11,16)17)2-3-6(7)10/h2-4H,10H2,1H3,(H,12,15)(H2,11,16,17).
What are the key properties of 4-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide?
4-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide has a molecular weight of 301.35 g/mol, XLogP of -0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide is sourced from PubChem (CID 82899801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).