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

C19H14ClN5O5 — CID 55731638

IUPAC(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-chloro-2-nitrobenzoate
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)c3ccc(Cl)cc3[N+](=O)[O-])n21
InChIInChI=1S/C19H14ClN5O5/c1-10-3-6-14-13(7-10)17(26)23(2)19-22-21-16(24(14)19)9-30-18(27)12-5-4-11(20)8-15(12)25(28)29/h3-8H,9H2,1-2H3
InChIKeyWYSYMXPMBJYTAD-UHFFFAOYSA-N
MW427.80 g/mol
LogP2.81
Rot. Bonds4

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

(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-chloro-2-nitrobenzoate (PubChem CID 55731638) has the molecular formula C19H14ClN5O5 and a molecular weight of 427.80 g/mol. Its IUPAC name is (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-chloro-2-nitrobenzoate
PubChem CID55731638
Molecular FormulaC19H14ClN5O5
Molecular Weight427.80 g/mol
Exact Mass427.07
IUPAC Name(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-chloro-2-nitrobenzoate
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)c3ccc(Cl)cc3[N+](=O)[O-])n21
InChIInChI=1S/C19H14ClN5O5/c1-10-3-6-14-13(7-10)17(26)23(2)19-22-21-16(24(14)19)9-30-18(27)12-5-4-11(20)8-15(12)25(28)29/h3-8H,9H2,1-2H3
InChIKeyWYSYMXPMBJYTAD-UHFFFAOYSA-N
XLogP2.81
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.80
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-hydroxy-3-methylbenzoate
CID 55731574
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate
CID 55731725
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethoxy)benzoate
CID 55731789
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 55728624
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 55728793
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 30022480
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
CID 55731701
(4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate
CID 2725615
(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 4-amino-3-nitrobenzoate
CID 55728385
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate
CID 7851954
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-acetamidoadamantane-1-carboxylate
CID 55731858
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-chloro-2-nitrobenzoate
CID 7851945

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-chloro-2-nitrobenzoate?
The IUPAC name of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-chloro-2-nitrobenzoate (CID 55731638) is (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-chloro-2-nitrobenzoate.
What is the SMILES notation for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-chloro-2-nitrobenzoate?
The canonical SMILES for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-chloro-2-nitrobenzoate is Cc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)c3ccc(Cl)cc3[N+](=O)[O-])n21.
What is the InChIKey of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-chloro-2-nitrobenzoate?
The InChIKey is WYSYMXPMBJYTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O5/c1-10-3-6-14-13(7-10)17(26)23(2)19-22-21-16(24(14)19)9-30-18(27)12-5-4-11(20)8-15(12)25(28)29/h3-8H,9H2,1-2H3.
What are the key properties of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-chloro-2-nitrobenzoate?
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-chloro-2-nitrobenzoate has a molecular weight of 427.80 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 9 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-chloro-2-nitrobenzoate is sourced from PubChem (CID 55731638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).