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

C19H15FN4O3 — CID 27981694

IUPAC(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2nnc3n(C)c(=O)c4ccccc4n23)cc1F
InChIInChI=1S/C19H15FN4O3/c1-11-7-8-12(9-14(11)20)18(26)27-10-16-21-22-19-23(2)17(25)13-5-3-4-6-15(13)24(16)19/h3-9H,10H2,1-2H3
InChIKeyISZSPWGKURMHSH-UHFFFAOYSA-N
MW366.35 g/mol
LogP2.39
Rot. Bonds3

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

(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-fluoro-4-methylbenzoate (PubChem CID 27981694) has the molecular formula C19H15FN4O3 and a molecular weight of 366.35 g/mol. Its IUPAC name is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-fluoro-4-methylbenzoate
PubChem CID27981694
Molecular FormulaC19H15FN4O3
Molecular Weight366.35 g/mol
Exact Mass366.11
IUPAC Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2nnc3n(C)c(=O)c4ccccc4n23)cc1F
InChIInChI=1S/C19H15FN4O3/c1-11-7-8-12(9-14(11)20)18(26)27-10-16-21-22-19-23(2)17(25)13-5-3-4-6-15(13)24(16)19/h3-9H,10H2,1-2H3
InChIKeyISZSPWGKURMHSH-UHFFFAOYSA-N
XLogP2.39
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-fluoro-4-methylbenzoate?
The IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-fluoro-4-methylbenzoate (CID 27981694) is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-fluoro-4-methylbenzoate.
What is the SMILES notation for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-fluoro-4-methylbenzoate?
The canonical SMILES for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCc2nnc3n(C)c(=O)c4ccccc4n23)cc1F.
What is the InChIKey of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-fluoro-4-methylbenzoate?
The InChIKey is ISZSPWGKURMHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O3/c1-11-7-8-12(9-14(11)20)18(26)27-10-16-21-22-19-23(2)17(25)13-5-3-4-6-15(13)24(16)19/h3-9H,10H2,1-2H3.
What are the key properties of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-fluoro-4-methylbenzoate?
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-fluoro-4-methylbenzoate has a molecular weight of 366.35 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 27981694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).