3-(4-methoxyphenyl)-N-(3-morpholin-4-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine

C26H24N6O4S — CID 11555376

IUPAC3-(4-methoxyphenyl)-N-(3-morpholin-4-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESCOc1ccc(-c2nnc3c4ccccc4c(Nc4cccc(S(=O)(=O)N5CCOCC5)c4)nn23)cc1
InChIInChI=1S/C26H24N6O4S/c1-35-20-11-9-18(10-12-20)25-28-29-26-23-8-3-2-7-22(23)24(30-32(25)26)27-19-5-4-6-21(17-19)37(33,34)31-13-15-36-16-14-31/h2-12,17H,13-16H2,1H3,(H,27,30)
InChIKeyWZDBABZTOQSBOV-UHFFFAOYSA-N
MW516.58 g/mol
LogP3.72
Rot. Bonds6

About 3-(4-methoxyphenyl)-N-(3-morpholin-4-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine

3-(4-methoxyphenyl)-N-(3-morpholin-4-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (PubChem CID 11555376) has the molecular formula C26H24N6O4S and a molecular weight of 516.58 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-(3-morpholin-4-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-(3-morpholin-4-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
PubChem CID11555376
Molecular FormulaC26H24N6O4S
Molecular Weight516.58 g/mol
Exact Mass516.16
IUPAC Name3-(4-methoxyphenyl)-N-(3-morpholin-4-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESCOc1ccc(-c2nnc3c4ccccc4c(Nc4cccc(S(=O)(=O)N5CCOCC5)c4)nn23)cc1
InChIInChI=1S/C26H24N6O4S/c1-35-20-11-9-18(10-12-20)25-28-29-26-23-8-3-2-7-22(23)24(30-32(25)26)27-19-5-4-6-21(17-19)37(33,34)31-13-15-36-16-14-31/h2-12,17H,13-16H2,1H3,(H,27,30)
InChIKeyWZDBABZTOQSBOV-UHFFFAOYSA-N
XLogP3.72
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
cyclopropane;[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]carbamic acid
CID 67549528
2-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-N',N'-dimethylbenzohydrazide
CID 142777344
3-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 11591239
6-chloro-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine
CID 712689
(2S)-2-(6-methoxynaphthalen-2-yl)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 55937981
3,5-dimethyl-N-(3-morpholin-4-ylsulfonylphenyl)benzamide
CID 4799420
N-(3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 6469836
2-chloro-6,7-dimethoxy-N-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine
CID 85473005
2-hydroxy-N-(3-methoxyphenyl)-5-morpholin-4-ylsulfonylbenzamide
CID 43853473
3-(4-methoxyphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 42865011
N-(3-methoxyphenyl)-2-[(1R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 92753585

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-(3-morpholin-4-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The IUPAC name of 3-(4-methoxyphenyl)-N-(3-morpholin-4-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (CID 11555376) is 3-(4-methoxyphenyl)-N-(3-morpholin-4-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-(3-morpholin-4-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The canonical SMILES for 3-(4-methoxyphenyl)-N-(3-morpholin-4-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is COc1ccc(-c2nnc3c4ccccc4c(Nc4cccc(S(=O)(=O)N5CCOCC5)c4)nn23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-(3-morpholin-4-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The InChIKey is WZDBABZTOQSBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O4S/c1-35-20-11-9-18(10-12-20)25-28-29-26-23-8-3-2-7-22(23)24(30-32(25)26)27-19-5-4-6-21(17-19)37(33,34)31-13-15-36-16-14-31/h2-12,17H,13-16H2,1H3,(H,27,30).
What are the key properties of 3-(4-methoxyphenyl)-N-(3-morpholin-4-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
3-(4-methoxyphenyl)-N-(3-morpholin-4-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine has a molecular weight of 516.58 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-(3-morpholin-4-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is sourced from PubChem (CID 11555376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).