2-(1H-1,2,4-triazol-5-ylmethylamino)benzenesulfonamide

C9H11N5O2S — CID 54884650

IUPAC2-(1H-1,2,4-triazol-5-ylmethylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1NCc1ncn[nH]1
InChIInChI=1S/C9H11N5O2S/c10-17(15,16)8-4-2-1-3-7(8)11-5-9-12-6-13-14-9/h1-4,6,11H,5H2,(H2,10,15,16)(H,12,13,14)
InChIKeyDABITFDJMLKMMJ-UHFFFAOYSA-N
MW253.29 g/mol
LogP0.06
Rot. Bonds4

About 2-(1H-1,2,4-triazol-5-ylmethylamino)benzenesulfonamide

2-(1H-1,2,4-triazol-5-ylmethylamino)benzenesulfonamide (PubChem CID 54884650) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylmethylamino)benzenesulfonamide
PubChem CID54884650
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name2-(1H-1,2,4-triazol-5-ylmethylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1NCc1ncn[nH]1
InChIInChI=1S/C9H11N5O2S/c10-17(15,16)8-4-2-1-3-7(8)11-5-9-12-6-13-14-9/h1-4,6,11H,5H2,(H2,10,15,16)(H,12,13,14)
InChIKeyDABITFDJMLKMMJ-UHFFFAOYSA-N
XLogP0.06
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylmethylamino)benzenesulfonamide?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylmethylamino)benzenesulfonamide (CID 54884650) is 2-(1H-1,2,4-triazol-5-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylmethylamino)benzenesulfonamide?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylmethylamino)benzenesulfonamide is NS(=O)(=O)c1ccccc1NCc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylmethylamino)benzenesulfonamide?
The InChIKey is DABITFDJMLKMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c10-17(15,16)8-4-2-1-3-7(8)11-5-9-12-6-13-14-9/h1-4,6,11H,5H2,(H2,10,15,16)(H,12,13,14).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylmethylamino)benzenesulfonamide?
2-(1H-1,2,4-triazol-5-ylmethylamino)benzenesulfonamide has a molecular weight of 253.29 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 54884650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).