(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-hydroxy-3-methylbenzoate

C20H18N4O4 — CID 55731574

IUPAC(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-hydroxy-3-methylbenzoate
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)c3cccc(C)c3O)n21
InChIInChI=1S/C20H18N4O4/c1-11-7-8-15-14(9-11)18(26)23(3)20-22-21-16(24(15)20)10-28-19(27)13-6-4-5-12(2)17(13)25/h4-9,25H,10H2,1-3H3
InChIKeyGYIPUHHSASJMSX-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.26
Rot. Bonds3

About (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-hydroxy-3-methylbenzoate

(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-hydroxy-3-methylbenzoate (PubChem CID 55731574) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-hydroxy-3-methylbenzoate
PubChem CID55731574
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-hydroxy-3-methylbenzoate
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)c3cccc(C)c3O)n21
InChIInChI=1S/C20H18N4O4/c1-11-7-8-15-14(9-11)18(26)23(3)20-22-21-16(24(15)20)10-28-19(27)13-6-4-5-12(2)17(13)25/h4-9,25H,10H2,1-3H3
InChIKeyGYIPUHHSASJMSX-UHFFFAOYSA-N
XLogP2.26
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate
CID 55731725
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-chloro-2-nitrobenzoate
CID 55731638
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 55728793
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 55728624
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-methoxyanilino)benzoate
CID 167746611
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 55731531
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 55728727
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-methyl-1,2-oxazole-5-carboxylate
CID 27792234
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 30022480
4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55727781
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-acetamidoadamantane-1-carboxylate
CID 55731858
1-[(2-fluoro-4-nitrophenoxy)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46484663

Frequently Asked Questions

What is the IUPAC name of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-hydroxy-3-methylbenzoate?
The IUPAC name of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-hydroxy-3-methylbenzoate (CID 55731574) is (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-hydroxy-3-methylbenzoate?
The canonical SMILES for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-hydroxy-3-methylbenzoate is Cc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)c3cccc(C)c3O)n21.
What is the InChIKey of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-hydroxy-3-methylbenzoate?
The InChIKey is GYIPUHHSASJMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-11-7-8-15-14(9-11)18(26)23(3)20-22-21-16(24(15)20)10-28-19(27)13-6-4-5-12(2)17(13)25/h4-9,25H,10H2,1-3H3.
What are the key properties of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-hydroxy-3-methylbenzoate?
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-hydroxy-3-methylbenzoate has a molecular weight of 378.39 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 55731574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).