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

C20H15F3N4O4 — CID 55731789

IUPAC(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethoxy)benzoate
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)c3ccc(OC(F)(F)F)cc3)n21
InChIInChI=1S/C20H15F3N4O4/c1-11-3-8-15-14(9-11)17(28)26(2)19-25-24-16(27(15)19)10-30-18(29)12-4-6-13(7-5-12)31-20(21,22)23/h3-9H,10H2,1-2H3
InChIKeyJSVQEWUSIUGAOV-UHFFFAOYSA-N
MW432.36 g/mol
LogP3.15
Rot. Bonds4

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

(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethoxy)benzoate (PubChem CID 55731789) has the molecular formula C20H15F3N4O4 and a molecular weight of 432.36 g/mol. Its IUPAC name is (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethoxy)benzoate
PubChem CID55731789
Molecular FormulaC20H15F3N4O4
Molecular Weight432.36 g/mol
Exact Mass432.10
IUPAC Name(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethoxy)benzoate
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)c3ccc(OC(F)(F)F)cc3)n21
InChIInChI=1S/C20H15F3N4O4/c1-11-3-8-15-14(9-11)17(28)26(2)19-25-24-16(27(15)19)10-30-18(29)12-4-6-13(7-5-12)31-20(21,22)23/h3-9H,10H2,1-2H3
InChIKeyJSVQEWUSIUGAOV-UHFFFAOYSA-N
XLogP3.15
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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 4-(trifluoromethoxy)benzoate?
The IUPAC name of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethoxy)benzoate (CID 55731789) is (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethoxy)benzoate?
The canonical SMILES for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethoxy)benzoate is Cc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)c3ccc(OC(F)(F)F)cc3)n21.
What is the InChIKey of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethoxy)benzoate?
The InChIKey is JSVQEWUSIUGAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O4/c1-11-3-8-15-14(9-11)17(28)26(2)19-25-24-16(27(15)19)10-30-18(29)12-4-6-13(7-5-12)31-20(21,22)23/h3-9H,10H2,1-2H3.
What are the key properties of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethoxy)benzoate?
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethoxy)benzoate has a molecular weight of 432.36 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 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 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 55731789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).