4-amino-3-(benzenesulfonylmethyl)-1H-1,2,4-triazole-5-thione

C9H10N4O2S2 — CID 11323190

IUPAC4-amino-3-(benzenesulfonylmethyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(CS(=O)(=O)c2ccccc2)n[nH]c1=S
InChIInChI=1S/C9H10N4O2S2/c10-13-8(11-12-9(13)16)6-17(14,15)7-4-2-1-3-5-7/h1-5H,6,10H2,(H,12,16)
InChIKeyMWOYBTJVHFTROJ-UHFFFAOYSA-N
MW270.34 g/mol
LogP0.63
Rot. Bonds3

About 4-amino-3-(benzenesulfonylmethyl)-1H-1,2,4-triazole-5-thione

4-amino-3-(benzenesulfonylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 11323190) has the molecular formula C9H10N4O2S2 and a molecular weight of 270.34 g/mol. Its IUPAC name is 4-amino-3-(benzenesulfonylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(benzenesulfonylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID11323190
Molecular FormulaC9H10N4O2S2
Molecular Weight270.34 g/mol
Exact Mass270.02
IUPAC Name4-amino-3-(benzenesulfonylmethyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(CS(=O)(=O)c2ccccc2)n[nH]c1=S
InChIInChI=1S/C9H10N4O2S2/c10-13-8(11-12-9(13)16)6-17(14,15)7-4-2-1-3-5-7/h1-5H,6,10H2,(H,12,16)
InChIKeyMWOYBTJVHFTROJ-UHFFFAOYSA-N
XLogP0.63
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(benzenesulfonylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(benzenesulfonylmethyl)-1H-1,2,4-triazole-5-thione (CID 11323190) is 4-amino-3-(benzenesulfonylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(benzenesulfonylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(benzenesulfonylmethyl)-1H-1,2,4-triazole-5-thione is Nn1c(CS(=O)(=O)c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(benzenesulfonylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MWOYBTJVHFTROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S2/c10-13-8(11-12-9(13)16)6-17(14,15)7-4-2-1-3-5-7/h1-5H,6,10H2,(H,12,16).
What are the key properties of 4-amino-3-(benzenesulfonylmethyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(benzenesulfonylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 270.34 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(benzenesulfonylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11323190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).