N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide

C22H24N6O3S2 — CID 2085240

IUPACN,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C)c1
InChIInChI=1S/C22H24N6O3S2/c1-4-28(5-2)33(29,30)18-13-9-12-17(14-18)20-24-26-22(27(20)3)32-15-19-23-25-21(31-19)16-10-7-6-8-11-16/h6-14H,4-5,15H2,1-3H3
InChIKeyLMIPNROMPRPUQS-UHFFFAOYSA-N
MW484.61 g/mol
LogP3.85
Rot. Bonds9

About N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide

N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 2085240) has the molecular formula C22H24N6O3S2 and a molecular weight of 484.61 g/mol. Its IUPAC name is N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID2085240
Molecular FormulaC22H24N6O3S2
Molecular Weight484.61 g/mol
Exact Mass484.14
IUPAC NameN,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C)c1
InChIInChI=1S/C22H24N6O3S2/c1-4-28(5-2)33(29,30)18-13-9-12-17(14-18)20-24-26-22(27(20)3)32-15-19-23-25-21(31-19)16-10-7-6-8-11-16/h6-14H,4-5,15H2,1-3H3
InChIKeyLMIPNROMPRPUQS-UHFFFAOYSA-N
XLogP3.85
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide (CID 2085240) is N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C)c1.
What is the InChIKey of N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is LMIPNROMPRPUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S2/c1-4-28(5-2)33(29,30)18-13-9-12-17(14-18)20-24-26-22(27(20)3)32-15-19-23-25-21(31-19)16-10-7-6-8-11-16/h6-14H,4-5,15H2,1-3H3.
What are the key properties of N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 484.61 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 2085240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).