N,N-diethyl-3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

C20H22N6O3S2 — CID 24669216

IUPACN,N-diethyl-3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nnc(SCc3noc(-c4ccc(C)cc4)n3)n2c1
InChIInChI=1S/C20H22N6O3S2/c1-4-25(5-2)31(27,28)16-10-11-18-22-23-20(26(18)12-16)30-13-17-21-19(29-24-17)15-8-6-14(3)7-9-15/h6-12H,4-5,13H2,1-3H3
InChIKeyKMDDVQMJWNTVDY-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.41
Rot. Bonds8

About N,N-diethyl-3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

N,N-diethyl-3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (PubChem CID 24669216) has the molecular formula C20H22N6O3S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N,N-diethyl-3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
PubChem CID24669216
Molecular FormulaC20H22N6O3S2
Molecular Weight458.57 g/mol
Exact Mass458.12
IUPAC NameN,N-diethyl-3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nnc(SCc3noc(-c4ccc(C)cc4)n3)n2c1
InChIInChI=1S/C20H22N6O3S2/c1-4-25(5-2)31(27,28)16-10-11-18-22-23-20(26(18)12-16)30-13-17-21-19(29-24-17)15-8-6-14(3)7-9-15/h6-12H,4-5,13H2,1-3H3
InChIKeyKMDDVQMJWNTVDY-UHFFFAOYSA-N
XLogP3.41
TPSA106.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.41
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-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The IUPAC name of N,N-diethyl-3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (CID 24669216) is N,N-diethyl-3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.
What is the SMILES notation for N,N-diethyl-3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The canonical SMILES for N,N-diethyl-3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2nnc(SCc3noc(-c4ccc(C)cc4)n3)n2c1.
What is the InChIKey of N,N-diethyl-3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The InChIKey is KMDDVQMJWNTVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S2/c1-4-25(5-2)31(27,28)16-10-11-18-22-23-20(26(18)12-16)30-13-17-21-19(29-24-17)15-8-6-14(3)7-9-15/h6-12H,4-5,13H2,1-3H3.
What are the key properties of N,N-diethyl-3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
N,N-diethyl-3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide has a molecular weight of 458.57 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is sourced from PubChem (CID 24669216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).