ethyl 2-(9-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-4-yl)acetate

C13H16N4O3 — CID 102538467

IUPACethyl 2-(9-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-4-yl)acetate
SMILESCCOC(=O)Cn1c2c(c(=O)n3ncnc13)CCCC2
InChIInChI=1S/C13H16N4O3/c1-2-20-11(18)7-16-10-6-4-3-5-9(10)12(19)17-13(16)14-8-15-17/h8H,2-7H2,1H3
InChIKeyOCCLOHSEMZPZSX-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.33
Rot. Bonds3

About ethyl 2-(9-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-4-yl)acetate

ethyl 2-(9-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-4-yl)acetate (PubChem CID 102538467) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is ethyl 2-(9-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(9-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-4-yl)acetate
PubChem CID102538467
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Nameethyl 2-(9-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-4-yl)acetate
SMILESCCOC(=O)Cn1c2c(c(=O)n3ncnc13)CCCC2
InChIInChI=1S/C13H16N4O3/c1-2-20-11(18)7-16-10-6-4-3-5-9(10)12(19)17-13(16)14-8-15-17/h8H,2-7H2,1H3
InChIKeyOCCLOHSEMZPZSX-UHFFFAOYSA-N
XLogP0.33
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(9-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-4-yl)acetate with MolForge

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Related Compounds

ethyl 2-(2,4-dioxo-5,6,7,8-tetrahydro-3,1-benzoxazin-1-yl)acetate
CID 58891635
ethyl 2-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)acetate
CID 58564131
ethyl 2-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)acetate
CID 10729473
ethyl 2-(2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate
CID 81108822
ethyl 2-(5-amino-1,2,4-triazol-1-yl)acetate
CID 63277510
ethyl 2-[7-(azonan-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
CID 46096736
ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetate
CID 58788309
ethyl 2-(3-chloro-6-methyl-2-oxopyrazin-1-yl)acetate;phosphoryl trichloride
CID 158383302
ethyl 2-(2,5-dimethylpyrrol-1-yl)acetate
CID 12894114
ethyl 2-(1-benzyl-4,5,6,7-tetrahydroindol-3-yl)acetate
CID 100983044
ethyl 7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 71561579
ethane;ethyl 2-[2-methyl-3-[[4-(methylamino)phenyl]methyl]-4,5,6,7-tetrahydroindol-1-yl]acetate;hexane;thiohypoiodous acid
CID 143971505

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(9-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-4-yl)acetate?
The IUPAC name of ethyl 2-(9-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-4-yl)acetate (CID 102538467) is ethyl 2-(9-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(9-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-4-yl)acetate?
The canonical SMILES for ethyl 2-(9-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-4-yl)acetate is CCOC(=O)Cn1c2c(c(=O)n3ncnc13)CCCC2.
What is the InChIKey of ethyl 2-(9-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-4-yl)acetate?
The InChIKey is OCCLOHSEMZPZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-2-20-11(18)7-16-10-6-4-3-5-9(10)12(19)17-13(16)14-8-15-17/h8H,2-7H2,1H3.
What are the key properties of ethyl 2-(9-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-4-yl)acetate?
ethyl 2-(9-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-4-yl)acetate has a molecular weight of 276.30 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(9-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-4-yl)acetate is sourced from PubChem (CID 102538467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).