2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N-propylbenzenesulfonamide

C20H21N5O2S — CID 2228438

IUPAC2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1cc(-c2nn3c(C)nnc3c3ccccc23)ccc1C
InChIInChI=1S/C20H21N5O2S/c1-4-11-21-28(26,27)18-12-15(10-9-13(18)2)19-16-7-5-6-8-17(16)20-23-22-14(3)25(20)24-19/h5-10,12,21H,4,11H2,1-3H3
InChIKeyIIBNVCUBTIHMJA-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.25
Rot. Bonds5

About 2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N-propylbenzenesulfonamide

2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N-propylbenzenesulfonamide (PubChem CID 2228438) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N-propylbenzenesulfonamide
PubChem CID2228438
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1cc(-c2nn3c(C)nnc3c3ccccc23)ccc1C
InChIInChI=1S/C20H21N5O2S/c1-4-11-21-28(26,27)18-12-15(10-9-13(18)2)19-16-7-5-6-8-17(16)20-23-22-14(3)25(20)24-19/h5-10,12,21H,4,11H2,1-3H3
InChIKeyIIBNVCUBTIHMJA-UHFFFAOYSA-N
XLogP3.25
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N-propylbenzenesulfonamide?
The IUPAC name of 2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N-propylbenzenesulfonamide (CID 2228438) is 2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N-propylbenzenesulfonamide.
What is the SMILES notation for 2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N-propylbenzenesulfonamide?
The canonical SMILES for 2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N-propylbenzenesulfonamide is CCCNS(=O)(=O)c1cc(-c2nn3c(C)nnc3c3ccccc23)ccc1C.
What is the InChIKey of 2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N-propylbenzenesulfonamide?
The InChIKey is IIBNVCUBTIHMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-4-11-21-28(26,27)18-12-15(10-9-13(18)2)19-16-7-5-6-8-17(16)20-23-22-14(3)25(20)24-19/h5-10,12,21H,4,11H2,1-3H3.
What are the key properties of 2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N-propylbenzenesulfonamide?
2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N-propylbenzenesulfonamide has a molecular weight of 395.49 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N-propylbenzenesulfonamide is sourced from PubChem (CID 2228438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).