(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-methoxyanilino)benzoate

C25H21N5O4 — CID 167746611

IUPAC(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-methoxyanilino)benzoate
SMILESCOc1cccc(Nc2ccccc2C(=O)OCc2nnc3n(C)c(=O)c4ccccc4n23)c1
InChIInChI=1S/C25H21N5O4/c1-29-23(31)19-11-4-6-13-21(19)30-22(27-28-25(29)30)15-34-24(32)18-10-3-5-12-20(18)26-16-8-7-9-17(14-16)33-2/h3-14,26H,15H2,1-2H3
InChIKeyMNGUVPPGTPHBQO-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.69
Rot. Bonds6

About (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-methoxyanilino)benzoate

(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-methoxyanilino)benzoate (PubChem CID 167746611) has the molecular formula C25H21N5O4 and a molecular weight of 455.47 g/mol. Its IUPAC name is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-methoxyanilino)benzoate.

Molecular Properties

Compound Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-methoxyanilino)benzoate
PubChem CID167746611
Molecular FormulaC25H21N5O4
Molecular Weight455.47 g/mol
Exact Mass455.16
IUPAC Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-methoxyanilino)benzoate
SMILESCOc1cccc(Nc2ccccc2C(=O)OCc2nnc3n(C)c(=O)c4ccccc4n23)c1
InChIInChI=1S/C25H21N5O4/c1-29-23(31)19-11-4-6-13-21(19)30-22(27-28-25(29)30)15-34-24(32)18-10-3-5-12-20(18)26-16-8-7-9-17(14-16)33-2/h3-14,26H,15H2,1-2H3
InChIKeyMNGUVPPGTPHBQO-UHFFFAOYSA-N
XLogP3.69
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 30022480
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-hydroxy-3-methylbenzoate
CID 55731574
1-(aminomethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 94830242
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 27779832
methyl 4-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]benzoate
CID 17447654
1-[[3-(hydroxymethyl)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 110879806
3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 20880941
1-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 51313378
1-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 30088915
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 43040441
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
CID 26061622
2-(3-methoxyanilino)benzoate
CID 6943552

Frequently Asked Questions

What is the IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-methoxyanilino)benzoate?
The IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-methoxyanilino)benzoate (CID 167746611) is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-methoxyanilino)benzoate.
What is the SMILES notation for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-methoxyanilino)benzoate?
The canonical SMILES for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-methoxyanilino)benzoate is COc1cccc(Nc2ccccc2C(=O)OCc2nnc3n(C)c(=O)c4ccccc4n23)c1.
What is the InChIKey of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-methoxyanilino)benzoate?
The InChIKey is MNGUVPPGTPHBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4/c1-29-23(31)19-11-4-6-13-21(19)30-22(27-28-25(29)30)15-34-24(32)18-10-3-5-12-20(18)26-16-8-7-9-17(14-16)33-2/h3-14,26H,15H2,1-2H3.
What are the key properties of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-methoxyanilino)benzoate?
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-methoxyanilino)benzoate has a molecular weight of 455.47 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-methoxyanilino)benzoate is sourced from PubChem (CID 167746611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).