4-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride

C9H9FN4O4S2 — CID 75456624

IUPAC4-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride
SMILESCn1ncnc1NS(=O)(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C9H9FN4O4S2/c1-14-9(11-6-12-14)13-20(17,18)8-4-2-7(3-5-8)19(10,15)16/h2-6H,1H3,(H,11,12,13)
InChIKeyYFDMBPFUTLWYCX-UHFFFAOYSA-N
MW320.33 g/mol
LogP0.27
Rot. Bonds4

About 4-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride

4-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride (PubChem CID 75456624) has the molecular formula C9H9FN4O4S2 and a molecular weight of 320.33 g/mol. Its IUPAC name is 4-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride
PubChem CID75456624
Molecular FormulaC9H9FN4O4S2
Molecular Weight320.33 g/mol
Exact Mass320.00
IUPAC Name4-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride
SMILESCn1ncnc1NS(=O)(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C9H9FN4O4S2/c1-14-9(11-6-12-14)13-20(17,18)8-4-2-7(3-5-8)19(10,15)16/h2-6H,1H3,(H,11,12,13)
InChIKeyYFDMBPFUTLWYCX-UHFFFAOYSA-N
XLogP0.27
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride (CID 75456624) is 4-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride is Cn1ncnc1NS(=O)(=O)c1ccc(S(=O)(=O)F)cc1.
What is the InChIKey of 4-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride?
The InChIKey is YFDMBPFUTLWYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4O4S2/c1-14-9(11-6-12-14)13-20(17,18)8-4-2-7(3-5-8)19(10,15)16/h2-6H,1H3,(H,11,12,13).
What are the key properties of 4-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride?
4-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride has a molecular weight of 320.33 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 75456624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).