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

C8H9N5O2S2 — CID 112675151

IUPAC2-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide
SMILESNc1c(Sc2ncn[nH]2)cccc1S(N)(=O)=O
InChIInChI=1S/C8H9N5O2S2/c9-7-5(16-8-11-4-12-13-8)2-1-3-6(7)17(10,14)15/h1-4H,9H2,(H2,10,14,15)(H,11,12,13)
InChIKeyHMAGPMPUNMOUMZ-UHFFFAOYSA-N
MW271.33 g/mol
LogP0.19
Rot. Bonds3

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

2-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide (PubChem CID 112675151) has the molecular formula C8H9N5O2S2 and a molecular weight of 271.33 g/mol. Its IUPAC name is 2-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide
PubChem CID112675151
Molecular FormulaC8H9N5O2S2
Molecular Weight271.33 g/mol
Exact Mass271.02
IUPAC Name2-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide
SMILESNc1c(Sc2ncn[nH]2)cccc1S(N)(=O)=O
InChIInChI=1S/C8H9N5O2S2/c9-7-5(16-8-11-4-12-13-8)2-1-3-6(7)17(10,14)15/h1-4H,9H2,(H2,10,14,15)(H,11,12,13)
InChIKeyHMAGPMPUNMOUMZ-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 2-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide?
The IUPAC name of 2-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide (CID 112675151) is 2-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide?
The canonical SMILES for 2-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide is Nc1c(Sc2ncn[nH]2)cccc1S(N)(=O)=O.
What is the InChIKey of 2-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide?
The InChIKey is HMAGPMPUNMOUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S2/c9-7-5(16-8-11-4-12-13-8)2-1-3-6(7)17(10,14)15/h1-4H,9H2,(H2,10,14,15)(H,11,12,13).
What are the key properties of 2-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide?
2-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 2-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzenesulfonamide is sourced from PubChem (CID 112675151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).