(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate

C21H17FN4O3 — CID 55472306

IUPAC(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate
SMILESCn1c(=O)c2ccccc2n2c(COC(=O)C3CC3c3ccc(F)cc3)nnc12
InChIInChI=1S/C21H17FN4O3/c1-25-19(27)14-4-2-3-5-17(14)26-18(23-24-21(25)26)11-29-20(28)16-10-15(16)12-6-8-13(22)9-7-12/h2-9,15-16H,10-11H2,1H3
InChIKeyDBQHRINMKSJKLF-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.57
Rot. Bonds4

About (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate

(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate (PubChem CID 55472306) has the molecular formula C21H17FN4O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate
PubChem CID55472306
Molecular FormulaC21H17FN4O3
Molecular Weight392.39 g/mol
Exact Mass392.13
IUPAC Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate
SMILESCn1c(=O)c2ccccc2n2c(COC(=O)C3CC3c3ccc(F)cc3)nnc12
InChIInChI=1S/C21H17FN4O3/c1-25-19(27)14-4-2-3-5-17(14)26-18(23-24-21(25)26)11-29-20(28)16-10-15(16)12-6-8-13(22)9-7-12/h2-9,15-16H,10-11H2,1H3
InChIKeyDBQHRINMKSJKLF-UHFFFAOYSA-N
XLogP2.57
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4-fluorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate (CID 55472306) is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate is Cn1c(=O)c2ccccc2n2c(COC(=O)C3CC3c3ccc(F)cc3)nnc12.
What is the InChIKey of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The InChIKey is DBQHRINMKSJKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3/c1-25-19(27)14-4-2-3-5-17(14)26-18(23-24-21(25)26)11-29-20(28)16-10-15(16)12-6-8-13(22)9-7-12/h2-9,15-16H,10-11H2,1H3.
What are the key properties of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate?
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate has a molecular weight of 392.39 g/mol, XLogP of 2.57, 4 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 2-(4-fluorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 55472306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).