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

C19H17N5O3 — CID 17447654

IUPACmethyl 4-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2nnc3n(C)c(=O)c4ccccc4n23)cc1
InChIInChI=1S/C19H17N5O3/c1-23-17(25)14-5-3-4-6-15(14)24-16(21-22-19(23)24)11-20-13-9-7-12(8-10-13)18(26)27-2/h3-10,20H,11H2,1-2H3
InChIKeyMGLAYISNCVNCES-UHFFFAOYSA-N
MW363.38 g/mol
LogP1.98
Rot. Bonds4

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

methyl 4-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]benzoate (PubChem CID 17447654) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is methyl 4-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]benzoate
PubChem CID17447654
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Namemethyl 4-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2nnc3n(C)c(=O)c4ccccc4n23)cc1
InChIInChI=1S/C19H17N5O3/c1-23-17(25)14-5-3-4-6-15(14)24-16(21-22-19(23)24)11-20-13-9-7-12(8-10-13)18(26)27-2/h3-10,20H,11H2,1-2H3
InChIKeyMGLAYISNCVNCES-UHFFFAOYSA-N
XLogP1.98
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]benzoate?
The IUPAC name of methyl 4-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]benzoate (CID 17447654) is methyl 4-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]benzoate is COC(=O)c1ccc(NCc2nnc3n(C)c(=O)c4ccccc4n23)cc1.
What is the InChIKey of methyl 4-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]benzoate?
The InChIKey is MGLAYISNCVNCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-23-17(25)14-5-3-4-6-15(14)24-16(21-22-19(23)24)11-20-13-9-7-12(8-10-13)18(26)27-2/h3-10,20H,11H2,1-2H3.
What are the key properties of methyl 4-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]benzoate?
methyl 4-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]benzoate has a molecular weight of 363.38 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]benzoate is sourced from PubChem (CID 17447654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).