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

C20H21N5O3S — CID 3156591

IUPAC2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1cc(-c2nnc3c4ccccc4c(C)nn23)ccc1OC
InChIInChI=1S/C20H21N5O3S/c1-4-11-21-29(26,27)18-12-14(9-10-17(18)28-3)19-22-23-20-16-8-6-5-7-15(16)13(2)24-25(19)20/h5-10,12,21H,4,11H2,1-3H3
InChIKeyQKOKNIAMBQNZED-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.95
Rot. Bonds6

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

2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-propylbenzenesulfonamide (PubChem CID 3156591) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-propylbenzenesulfonamide
PubChem CID3156591
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1cc(-c2nnc3c4ccccc4c(C)nn23)ccc1OC
InChIInChI=1S/C20H21N5O3S/c1-4-11-21-29(26,27)18-12-14(9-10-17(18)28-3)19-22-23-20-16-8-6-5-7-15(16)13(2)24-25(19)20/h5-10,12,21H,4,11H2,1-3H3
InChIKeyQKOKNIAMBQNZED-UHFFFAOYSA-N
XLogP2.95
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-propylbenzenesulfonamide?
The IUPAC name of 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-propylbenzenesulfonamide (CID 3156591) is 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-propylbenzenesulfonamide.
What is the SMILES notation for 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-propylbenzenesulfonamide?
The canonical SMILES for 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-propylbenzenesulfonamide is CCCNS(=O)(=O)c1cc(-c2nnc3c4ccccc4c(C)nn23)ccc1OC.
What is the InChIKey of 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-propylbenzenesulfonamide?
The InChIKey is QKOKNIAMBQNZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-4-11-21-29(26,27)18-12-14(9-10-17(18)28-3)19-22-23-20-16-8-6-5-7-15(16)13(2)24-25(19)20/h5-10,12,21H,4,11H2,1-3H3.
What are the key properties of 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-propylbenzenesulfonamide?
2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-propylbenzenesulfonamide has a molecular weight of 411.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N-propylbenzenesulfonamide is sourced from PubChem (CID 3156591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).