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

C9H11N5O2S2 — CID 61345275

IUPAC3-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
SMILESCc1nc(Sc2cc(N)cc(S(N)(=O)=O)c2)n[nH]1
InChIInChI=1S/C9H11N5O2S2/c1-5-12-9(14-13-5)17-7-2-6(10)3-8(4-7)18(11,15)16/h2-4H,10H2,1H3,(H2,11,15,16)(H,12,13,14)
InChIKeyCQJGDGQFWGTHLM-UHFFFAOYSA-N
MW285.35 g/mol
LogP0.49
Rot. Bonds3

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

3-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide (PubChem CID 61345275) has the molecular formula C9H11N5O2S2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
PubChem CID61345275
Molecular FormulaC9H11N5O2S2
Molecular Weight285.35 g/mol
Exact Mass285.04
IUPAC Name3-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
SMILESCc1nc(Sc2cc(N)cc(S(N)(=O)=O)c2)n[nH]1
InChIInChI=1S/C9H11N5O2S2/c1-5-12-9(14-13-5)17-7-2-6(10)3-8(4-7)18(11,15)16/h2-4H,10H2,1H3,(H2,11,15,16)(H,12,13,14)
InChIKeyCQJGDGQFWGTHLM-UHFFFAOYSA-N
XLogP0.49
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 50.49
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 3-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide?
The IUPAC name of 3-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide (CID 61345275) is 3-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide?
The canonical SMILES for 3-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide is Cc1nc(Sc2cc(N)cc(S(N)(=O)=O)c2)n[nH]1.
What is the InChIKey of 3-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide?
The InChIKey is CQJGDGQFWGTHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S2/c1-5-12-9(14-13-5)17-7-2-6(10)3-8(4-7)18(11,15)16/h2-4H,10H2,1H3,(H2,11,15,16)(H,12,13,14).
What are the key properties of 3-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide?
3-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide has a molecular weight of 285.35 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide is sourced from PubChem (CID 61345275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).