methyl 4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-nitrobenzoate

C20H17N5O6 — CID 36642499

IUPACmethyl 4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-nitrobenzoate
SMILESCCn1c(=O)c2ccccc2n2c(COc3ccc(C(=O)OC)cc3[N+](=O)[O-])nnc12
InChIInChI=1S/C20H17N5O6/c1-3-23-18(26)13-6-4-5-7-14(13)24-17(21-22-20(23)24)11-31-16-9-8-12(19(27)30-2)10-15(16)25(28)29/h4-10H,3,11H2,1-2H3
InChIKeyQLOIQEDDTOGPDG-UHFFFAOYSA-N
MW423.39 g/mol
LogP2.34
Rot. Bonds6

About methyl 4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-nitrobenzoate

methyl 4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-nitrobenzoate (PubChem CID 36642499) has the molecular formula C20H17N5O6 and a molecular weight of 423.39 g/mol. Its IUPAC name is methyl 4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-nitrobenzoate
PubChem CID36642499
Molecular FormulaC20H17N5O6
Molecular Weight423.39 g/mol
Exact Mass423.12
IUPAC Namemethyl 4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-nitrobenzoate
SMILESCCn1c(=O)c2ccccc2n2c(COc3ccc(C(=O)OC)cc3[N+](=O)[O-])nnc12
InChIInChI=1S/C20H17N5O6/c1-3-23-18(26)13-6-4-5-7-14(13)24-17(21-22-20(23)24)11-31-16-9-8-12(19(27)30-2)10-15(16)25(28)29/h4-10H,3,11H2,1-2H3
InChIKeyQLOIQEDDTOGPDG-UHFFFAOYSA-N
XLogP2.34
TPSA130.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-nitrobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (E)-3-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 34062538
2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-4-methylbenzamide
CID 38773091
1-[(2,3-dimethylphenoxy)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 38773071
4-ethyl-1-[(4-phenylmethoxyphenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 38773044
1-(dibenzofuran-2-yloxymethyl)-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 34061078
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
methyl 4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methoxy]-3-nitrobenzoate
CID 55374668
methyl 3-nitro-4-prop-2-ynoxybenzoate
CID 121222954
3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]-4-methyl-N-phenylbenzamide
CID 60537304
N-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]phenyl]acetamide
CID 36562613
methyl 3-nitro-4-pentanoyloxybenzoate
CID 91299527

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-nitrobenzoate?
The IUPAC name of methyl 4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-nitrobenzoate (CID 36642499) is methyl 4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-nitrobenzoate is CCn1c(=O)c2ccccc2n2c(COc3ccc(C(=O)OC)cc3[N+](=O)[O-])nnc12.
What is the InChIKey of methyl 4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-nitrobenzoate?
The InChIKey is QLOIQEDDTOGPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O6/c1-3-23-18(26)13-6-4-5-7-14(13)24-17(21-22-20(23)24)11-31-16-9-8-12(19(27)30-2)10-15(16)25(28)29/h4-10H,3,11H2,1-2H3.
What are the key properties of methyl 4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-nitrobenzoate?
methyl 4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-nitrobenzoate has a molecular weight of 423.39 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-3-nitrobenzoate is sourced from PubChem (CID 36642499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).