3-[4-amino-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide

C19H21N7O3S3 — CID 2565152

IUPAC3-[4-amino-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4cccs4)o3)n2N)c1
InChIInChI=1S/C19H21N7O3S3/c1-3-25(4-2)32(27,28)14-8-5-7-13(11-14)17-22-24-19(26(17)20)31-12-16-21-23-18(29-16)15-9-6-10-30-15/h5-11H,3-4,12,20H2,1-2H3
InChIKeyJTJRAVGOIVSUDT-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.09
Rot. Bonds9

About 3-[4-amino-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide

3-[4-amino-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 2565152) has the molecular formula C19H21N7O3S3 and a molecular weight of 491.62 g/mol. Its IUPAC name is 3-[4-amino-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-amino-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
PubChem CID2565152
Molecular FormulaC19H21N7O3S3
Molecular Weight491.62 g/mol
Exact Mass491.09
IUPAC Name3-[4-amino-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4cccs4)o3)n2N)c1
InChIInChI=1S/C19H21N7O3S3/c1-3-25(4-2)32(27,28)14-8-5-7-13(11-14)17-22-24-19(26(17)20)31-12-16-21-23-18(29-16)15-9-6-10-30-15/h5-11H,3-4,12,20H2,1-2H3
InChIKeyJTJRAVGOIVSUDT-UHFFFAOYSA-N
XLogP3.09
TPSA133.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[4-amino-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[4-amino-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (CID 2565152) is 3-[4-amino-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-amino-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[4-amino-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4cccs4)o3)n2N)c1.
What is the InChIKey of 3-[4-amino-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is JTJRAVGOIVSUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3S3/c1-3-25(4-2)32(27,28)14-8-5-7-13(11-14)17-22-24-19(26(17)20)31-12-16-21-23-18(29-16)15-9-6-10-30-15/h5-11H,3-4,12,20H2,1-2H3.
What are the key properties of 3-[4-amino-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
3-[4-amino-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 491.62 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2565152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).