N-benzyl-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide

C21H18F2N4O2S — CID 53153424

IUPACN-benzyl-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide
SMILESCCc1nnc2c(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cccn12
InChIInChI=1S/C21H18F2N4O2S/c1-2-20-24-25-21-19(9-6-10-26(20)21)30(28,29)27(14-15-7-4-3-5-8-15)18-12-16(22)11-17(23)13-18/h3-13H,2,14H2,1H3
InChIKeyWQKWIZJZBNRCIK-UHFFFAOYSA-N
MW428.46 g/mol
LogP3.97
Rot. Bonds6

About N-benzyl-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide

N-benzyl-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide (PubChem CID 53153424) has the molecular formula C21H18F2N4O2S and a molecular weight of 428.46 g/mol. Its IUPAC name is N-benzyl-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide
PubChem CID53153424
Molecular FormulaC21H18F2N4O2S
Molecular Weight428.46 g/mol
Exact Mass428.11
IUPAC NameN-benzyl-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide
SMILESCCc1nnc2c(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cccn12
InChIInChI=1S/C21H18F2N4O2S/c1-2-20-24-25-21-19(9-6-10-26(20)21)30(28,29)27(14-15-7-4-3-5-8-15)18-12-16(22)11-17(23)13-18/h3-13H,2,14H2,1H3
InChIKeyWQKWIZJZBNRCIK-UHFFFAOYSA-N
XLogP3.97
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide?
The IUPAC name of N-benzyl-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide (CID 53153424) is N-benzyl-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide.
What is the SMILES notation for N-benzyl-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide?
The canonical SMILES for N-benzyl-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide is CCc1nnc2c(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cccn12.
What is the InChIKey of N-benzyl-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide?
The InChIKey is WQKWIZJZBNRCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2S/c1-2-20-24-25-21-19(9-6-10-26(20)21)30(28,29)27(14-15-7-4-3-5-8-15)18-12-16(22)11-17(23)13-18/h3-13H,2,14H2,1H3.
What are the key properties of N-benzyl-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide?
N-benzyl-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide has a molecular weight of 428.46 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(3,5-difluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide is sourced from PubChem (CID 53153424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).