N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide

C19H21BrN4O2S — CID 6603393

IUPACN,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide
SMILESBr.CCN(CC)S(=O)(=O)c1cccc(-c2nc3n(n2)Cc2ccccc2-3)c1
InChIInChI=1S/C19H20N4O2S.BrH/c1-3-22(4-2)26(24,25)16-10-7-9-14(12-16)18-20-19-17-11-6-5-8-15(17)13-23(19)21-18;/h5-12H,3-4,13H2,1-2H3;1H
InChIKeyGTNCCCIARFXAPZ-UHFFFAOYSA-N
MW449.37 g/mol
LogP3.58
Rot. Bonds5

About N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide

N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide (PubChem CID 6603393) has the molecular formula C19H21BrN4O2S and a molecular weight of 449.37 g/mol. Its IUPAC name is N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide.

Molecular Properties

Compound NameN,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide
PubChem CID6603393
Molecular FormulaC19H21BrN4O2S
Molecular Weight449.37 g/mol
Exact Mass448.06
IUPAC NameN,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide
SMILESBr.CCN(CC)S(=O)(=O)c1cccc(-c2nc3n(n2)Cc2ccccc2-3)c1
InChIInChI=1S/C19H20N4O2S.BrH/c1-3-22(4-2)26(24,25)16-10-7-9-14(12-16)18-20-19-17-11-6-5-8-15(17)13-23(19)21-18;/h5-12H,3-4,13H2,1-2H3;1H
InChIKeyGTNCCCIARFXAPZ-UHFFFAOYSA-N
XLogP3.58
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide?
The IUPAC name of N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide (CID 6603393) is N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide.
What is the SMILES notation for N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide?
The canonical SMILES for N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide is Br.CCN(CC)S(=O)(=O)c1cccc(-c2nc3n(n2)Cc2ccccc2-3)c1.
What is the InChIKey of N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide?
The InChIKey is GTNCCCIARFXAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S.BrH/c1-3-22(4-2)26(24,25)16-10-7-9-14(12-16)18-20-19-17-11-6-5-8-15(17)13-23(19)21-18;/h5-12H,3-4,13H2,1-2H3;1H.
What are the key properties of N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide?
N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide has a molecular weight of 449.37 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide is sourced from PubChem (CID 6603393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).