3-[3-[4-(4-aminophenyl)-1-oxophthalazin-2-yl]-4-methoxyphenyl]-5-methyltriazole-4-carboxylic acid

C25H20N6O4 — CID 134597124

IUPAC3-[3-[4-(4-aminophenyl)-1-oxophthalazin-2-yl]-4-methoxyphenyl]-5-methyltriazole-4-carboxylic acid
SMILESCOc1ccc(-n2nnc(C)c2C(=O)O)cc1-n1nc(-c2ccc(N)cc2)c2ccccc2c1=O
InChIInChI=1S/C25H20N6O4/c1-14-23(25(33)34)30(29-27-14)17-11-12-21(35-2)20(13-17)31-24(32)19-6-4-3-5-18(19)22(28-31)15-7-9-16(26)10-8-15/h3-13H,26H2,1-2H3,(H,33,34)
InChIKeyMOEJBYIBWZRRHG-UHFFFAOYSA-N
MW468.47 g/mol
LogP3.23
Rot. Bonds5

About 3-[3-[4-(4-aminophenyl)-1-oxophthalazin-2-yl]-4-methoxyphenyl]-5-methyltriazole-4-carboxylic acid

3-[3-[4-(4-aminophenyl)-1-oxophthalazin-2-yl]-4-methoxyphenyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 134597124) has the molecular formula C25H20N6O4 and a molecular weight of 468.47 g/mol. Its IUPAC name is 3-[3-[4-(4-aminophenyl)-1-oxophthalazin-2-yl]-4-methoxyphenyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-[4-(4-aminophenyl)-1-oxophthalazin-2-yl]-4-methoxyphenyl]-5-methyltriazole-4-carboxylic acid
PubChem CID134597124
Molecular FormulaC25H20N6O4
Molecular Weight468.47 g/mol
Exact Mass468.15
IUPAC Name3-[3-[4-(4-aminophenyl)-1-oxophthalazin-2-yl]-4-methoxyphenyl]-5-methyltriazole-4-carboxylic acid
SMILESCOc1ccc(-n2nnc(C)c2C(=O)O)cc1-n1nc(-c2ccc(N)cc2)c2ccccc2c1=O
InChIInChI=1S/C25H20N6O4/c1-14-23(25(33)34)30(29-27-14)17-11-12-21(35-2)20(13-17)31-24(32)19-6-4-3-5-18(19)22(28-31)15-7-9-16(26)10-8-15/h3-13H,26H2,1-2H3,(H,33,34)
InChIKeyMOEJBYIBWZRRHG-UHFFFAOYSA-N
XLogP3.23
TPSA138.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2-(4-aminophenyl)phthalazin-1-one
CID 101204421
1-(5-amino-2-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 82514238
2-[5-(4-hydroxypiperidin-1-yl)-2-methylphenyl]-4-phenylphthalazin-1-one
CID 143463066
4-[4-[4-[4-(4-carboxyphenoxy)phenyl]phenyl]-1-oxophthalazin-2-yl]benzoic acid
CID 100961465
4-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid
CID 101171414
4-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]benzoic acid
CID 16772339
3-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid
CID 101171416
2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one
CID 2951771
4-(3,4-diethoxyphenyl)-2-phenylphthalazin-1-one
CID 4882337
1-(3-amino-4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82513717
1-(3,4-dimethoxyphenyl)-6-methoxy-4-oxopyridazine-3-carboxylic acid
CID 50928021
1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid
CID 69161505

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-aminophenyl)-1-oxophthalazin-2-yl]-4-methoxyphenyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 3-[3-[4-(4-aminophenyl)-1-oxophthalazin-2-yl]-4-methoxyphenyl]-5-methyltriazole-4-carboxylic acid (CID 134597124) is 3-[3-[4-(4-aminophenyl)-1-oxophthalazin-2-yl]-4-methoxyphenyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 3-[3-[4-(4-aminophenyl)-1-oxophthalazin-2-yl]-4-methoxyphenyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 3-[3-[4-(4-aminophenyl)-1-oxophthalazin-2-yl]-4-methoxyphenyl]-5-methyltriazole-4-carboxylic acid is COc1ccc(-n2nnc(C)c2C(=O)O)cc1-n1nc(-c2ccc(N)cc2)c2ccccc2c1=O.
What is the InChIKey of 3-[3-[4-(4-aminophenyl)-1-oxophthalazin-2-yl]-4-methoxyphenyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is MOEJBYIBWZRRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O4/c1-14-23(25(33)34)30(29-27-14)17-11-12-21(35-2)20(13-17)31-24(32)19-6-4-3-5-18(19)22(28-31)15-7-9-16(26)10-8-15/h3-13H,26H2,1-2H3,(H,33,34).
What are the key properties of 3-[3-[4-(4-aminophenyl)-1-oxophthalazin-2-yl]-4-methoxyphenyl]-5-methyltriazole-4-carboxylic acid?
3-[3-[4-(4-aminophenyl)-1-oxophthalazin-2-yl]-4-methoxyphenyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 468.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-aminophenyl)-1-oxophthalazin-2-yl]-4-methoxyphenyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 134597124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).