4-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide

C8H9N5O2S2 — CID 82899611

IUPAC4-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide
SMILESNc1ccc(S(N)(=O)=O)cc1Sc1ncn[nH]1
InChIInChI=1S/C8H9N5O2S2/c9-6-2-1-5(17(10,14)15)3-7(6)16-8-11-4-12-13-8/h1-4H,9H2,(H2,10,14,15)(H,11,12,13)
InChIKeyMGKUQSAKOGMOGT-UHFFFAOYSA-N
MW271.33 g/mol
LogP0.19
Rot. Bonds3

About 4-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide

4-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide (PubChem CID 82899611) has the molecular formula C8H9N5O2S2 and a molecular weight of 271.33 g/mol. Its IUPAC name is 4-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide
PubChem CID82899611
Molecular FormulaC8H9N5O2S2
Molecular Weight271.33 g/mol
Exact Mass271.02
IUPAC Name4-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide
SMILESNc1ccc(S(N)(=O)=O)cc1Sc1ncn[nH]1
InChIInChI=1S/C8H9N5O2S2/c9-6-2-1-5(17(10,14)15)3-7(6)16-8-11-4-12-13-8/h1-4H,9H2,(H2,10,14,15)(H,11,12,13)
InChIKeyMGKUQSAKOGMOGT-UHFFFAOYSA-N
XLogP0.19
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide?
The IUPAC name of 4-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide (CID 82899611) is 4-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide?
The canonical SMILES for 4-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide is Nc1ccc(S(N)(=O)=O)cc1Sc1ncn[nH]1.
What is the InChIKey of 4-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide?
The InChIKey is MGKUQSAKOGMOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S2/c9-6-2-1-5(17(10,14)15)3-7(6)16-8-11-4-12-13-8/h1-4H,9H2,(H2,10,14,15)(H,11,12,13).
What are the key properties of 4-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide?
4-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide has a molecular weight of 271.33 g/mol, XLogP of 0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide is sourced from PubChem (CID 82899611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).