4-methyl-N-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]benzenesulfonamide

C23H19N5O2S — CID 4870631

IUPAC4-methyl-N-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2nnc3c4ccccc4c(-c4ccccc4)nn23)cc1
InChIInChI=1S/C23H19N5O2S/c1-16-11-13-18(14-12-16)31(29,30)24-15-21-25-26-23-20-10-6-5-9-19(20)22(27-28(21)23)17-7-3-2-4-8-17/h2-14,24H,15H2,1H3
InChIKeyWNPTXPVUJQHDGH-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.73
Rot. Bonds5

About 4-methyl-N-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]benzenesulfonamide

4-methyl-N-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]benzenesulfonamide (PubChem CID 4870631) has the molecular formula C23H19N5O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is 4-methyl-N-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]benzenesulfonamide
PubChem CID4870631
Molecular FormulaC23H19N5O2S
Molecular Weight429.51 g/mol
Exact Mass429.13
IUPAC Name4-methyl-N-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2nnc3c4ccccc4c(-c4ccccc4)nn23)cc1
InChIInChI=1S/C23H19N5O2S/c1-16-11-13-18(14-12-16)31(29,30)24-15-21-25-26-23-20-10-6-5-9-19(20)22(27-28(21)23)17-7-3-2-4-8-17/h2-14,24H,15H2,1H3
InChIKeyWNPTXPVUJQHDGH-UHFFFAOYSA-N
XLogP3.73
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]benzenesulfonamide (CID 4870631) is 4-methyl-N-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2nnc3c4ccccc4c(-c4ccccc4)nn23)cc1.
What is the InChIKey of 4-methyl-N-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]benzenesulfonamide?
The InChIKey is WNPTXPVUJQHDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2S/c1-16-11-13-18(14-12-16)31(29,30)24-15-21-25-26-23-20-10-6-5-9-19(20)22(27-28(21)23)17-7-3-2-4-8-17/h2-14,24H,15H2,1H3.
What are the key properties of 4-methyl-N-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]benzenesulfonamide?
4-methyl-N-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]benzenesulfonamide has a molecular weight of 429.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 4870631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).