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

C19H20BrN4O2S- — CID 53346835

IUPACN,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide bromide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nc3n(n2)Cc2ccccc2-3)c1.[Br-]
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/p-1
InChIKeyGTNCCCIARFXAPZ-UHFFFAOYSA-M
MW448.37 g/mol
LogP0.01
Rot. Bonds5

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

N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide bromide (PubChem CID 53346835) has the molecular formula C19H20BrN4O2S- and a molecular weight of 448.37 g/mol. Its IUPAC name is N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide bromide.

Molecular Properties

Compound NameN,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide bromide
PubChem CID53346835
Molecular FormulaC19H20BrN4O2S-
Molecular Weight448.37 g/mol
Exact Mass447.05
IUPAC NameN,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide bromide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nc3n(n2)Cc2ccccc2-3)c1.[Br-]
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/p-1
InChIKeyGTNCCCIARFXAPZ-UHFFFAOYSA-M
XLogP0.01
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 50.01
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 bromide?
The IUPAC name of N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide bromide (CID 53346835) is N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide bromide.
What is the SMILES notation for N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide bromide?
The canonical SMILES for N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide bromide is CCN(CC)S(=O)(=O)c1cccc(-c2nc3n(n2)Cc2ccccc2-3)c1.[Br-].
What is the InChIKey of N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide bromide?
The InChIKey is GTNCCCIARFXAPZ-UHFFFAOYSA-M. 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/p-1.
What are the key properties of N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide bromide?
N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide bromide has a molecular weight of 448.37 g/mol, XLogP of 0.01, 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 bromide is sourced from PubChem (CID 53346835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).