3-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N,N-dimethylbenzenesulfonamide

C25H24N6O3S — CID 11591239

IUPAC3-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(Cc2nnc3c4ccccc4c(Nc4cccc(S(=O)(=O)N(C)C)c4)nn23)cc1
InChIInChI=1S/C25H24N6O3S/c1-30(2)35(32,33)20-8-6-7-18(16-20)26-24-21-9-4-5-10-22(21)25-28-27-23(31(25)29-24)15-17-11-13-19(34-3)14-12-17/h4-14,16H,15H2,1-3H3,(H,26,29)
InChIKeyDZBBGJLVMRHDKA-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.87
Rot. Bonds7

About 3-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N,N-dimethylbenzenesulfonamide

3-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 11591239) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is 3-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID11591239
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC Name3-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(Cc2nnc3c4ccccc4c(Nc4cccc(S(=O)(=O)N(C)C)c4)nn23)cc1
InChIInChI=1S/C25H24N6O3S/c1-30(2)35(32,33)20-8-6-7-18(16-20)26-24-21-9-4-5-10-22(21)25-28-27-23(31(25)29-24)15-17-11-13-19(34-3)14-12-17/h4-14,16H,15H2,1-3H3,(H,26,29)
InChIKeyDZBBGJLVMRHDKA-UHFFFAOYSA-N
XLogP3.87
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-1-phenylmethanesulfonamide
CID 11584641
3-(4-methoxyphenyl)-N-(3-morpholin-4-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
CID 11555376
3-methoxy-N-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]benzenesulfonamide
CID 11671222
N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide
CID 11496117
2-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-N',N'-dimethylbenzohydrazide
CID 142777344
3-[[3-ethyl-4-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-3H-quinoxalin-6-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 123759459
4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N-phenylbenzamide
CID 67549849
N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
CID 22432672
N-[3-(dimethylsulfamoyl)phenyl]naphthalene-1-carboxamide
CID 26654058
cyclopropane;[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]carbamic acid
CID 67549528
3-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 16736085
3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 86815879

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 11591239) is 3-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N,N-dimethylbenzenesulfonamide is COc1ccc(Cc2nnc3c4ccccc4c(Nc4cccc(S(=O)(=O)N(C)C)c4)nn23)cc1.
What is the InChIKey of 3-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is DZBBGJLVMRHDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-30(2)35(32,33)20-8-6-7-18(16-20)26-24-21-9-4-5-10-22(21)25-28-27-23(31(25)29-24)15-17-11-13-19(34-3)14-12-17/h4-14,16H,15H2,1-3H3,(H,26,29).
What are the key properties of 3-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N,N-dimethylbenzenesulfonamide?
3-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 488.57 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 11591239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).