N-[4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanesulfonamide

C20H19N5O2S — CID 70791770

IUPACN-[4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanesulfonamide
SMILESCc1ccc(Cc2nnc3ccc(-c4ccc(NS(C)(=O)=O)cc4)nn23)cc1
InChIInChI=1S/C20H19N5O2S/c1-14-3-5-15(6-4-14)13-20-22-21-19-12-11-18(23-25(19)20)16-7-9-17(10-8-16)24-28(2,26)27/h3-12,24H,13H2,1-2H3
InChIKeyHXQFWTAYFQVNOF-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.06
Rot. Bonds5

About N-[4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanesulfonamide

N-[4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanesulfonamide (PubChem CID 70791770) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanesulfonamide
PubChem CID70791770
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC NameN-[4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanesulfonamide
SMILESCc1ccc(Cc2nnc3ccc(-c4ccc(NS(C)(=O)=O)cc4)nn23)cc1
InChIInChI=1S/C20H19N5O2S/c1-14-3-5-15(6-4-14)13-20-22-21-19-12-11-18(23-25(19)20)16-7-9-17(10-8-16)24-28(2,26)27/h3-12,24H,13H2,1-2H3
InChIKeyHXQFWTAYFQVNOF-UHFFFAOYSA-N
XLogP3.06
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanesulfonamide (CID 70791770) is N-[4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanesulfonamide is Cc1ccc(Cc2nnc3ccc(-c4ccc(NS(C)(=O)=O)cc4)nn23)cc1.
What is the InChIKey of N-[4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanesulfonamide?
The InChIKey is HXQFWTAYFQVNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-14-3-5-15(6-4-14)13-20-22-21-19-12-11-18(23-25(19)20)16-7-9-17(10-8-16)24-28(2,26)27/h3-12,24H,13H2,1-2H3.
What are the key properties of N-[4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanesulfonamide?
N-[4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanesulfonamide has a molecular weight of 393.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 70791770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).