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

C25H28N4O2S — CID 53153399

IUPACN-(3,4-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide
SMILESCCc1nnc2c(S(=O)(=O)N(Cc3cc(C)ccc3C)c3ccc(C)c(C)c3)cccn12
InChIInChI=1S/C25H28N4O2S/c1-6-24-26-27-25-23(8-7-13-28(24)25)32(30,31)29(22-12-11-18(3)20(5)15-22)16-21-14-17(2)9-10-19(21)4/h7-15H,6,16H2,1-5H3
InChIKeyOFGWYZSORCKZPU-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.92
Rot. Bonds6

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

N-(3,4-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide (PubChem CID 53153399) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide
PubChem CID53153399
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC NameN-(3,4-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide
SMILESCCc1nnc2c(S(=O)(=O)N(Cc3cc(C)ccc3C)c3ccc(C)c(C)c3)cccn12
InChIInChI=1S/C25H28N4O2S/c1-6-24-26-27-25-23(8-7-13-28(24)25)32(30,31)29(22-12-11-18(3)20(5)15-22)16-21-14-17(2)9-10-19(21)4/h7-15H,6,16H2,1-5H3
InChIKeyOFGWYZSORCKZPU-UHFFFAOYSA-N
XLogP4.92
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide (CID 53153399) is N-(3,4-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide is CCc1nnc2c(S(=O)(=O)N(Cc3cc(C)ccc3C)c3ccc(C)c(C)c3)cccn12.
What is the InChIKey of N-(3,4-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide?
The InChIKey is OFGWYZSORCKZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-6-24-26-27-25-23(8-7-13-28(24)25)32(30,31)29(22-12-11-18(3)20(5)15-22)16-21-14-17(2)9-10-19(21)4/h7-15H,6,16H2,1-5H3.
What are the key properties of N-(3,4-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide?
N-(3,4-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide has a molecular weight of 448.59 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide is sourced from PubChem (CID 53153399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).