1-[(2-fluoro-4-nitrophenoxy)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C18H14FN5O4 — CID 46484663

IUPAC1-[(2-fluoro-4-nitrophenoxy)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(COc3ccc([N+](=O)[O-])cc3F)n21
InChIInChI=1S/C18H14FN5O4/c1-10-3-5-14-12(7-10)17(25)22(2)18-21-20-16(23(14)18)9-28-15-6-4-11(24(26)27)8-13(15)19/h3-8H,9H2,1-2H3
InChIKeyIEPONBDDWZTBSP-UHFFFAOYSA-N
MW383.34 g/mol
LogP2.52
Rot. Bonds4

About 1-[(2-fluoro-4-nitrophenoxy)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(2-fluoro-4-nitrophenoxy)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 46484663) has the molecular formula C18H14FN5O4 and a molecular weight of 383.34 g/mol. Its IUPAC name is 1-[(2-fluoro-4-nitrophenoxy)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(2-fluoro-4-nitrophenoxy)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID46484663
Molecular FormulaC18H14FN5O4
Molecular Weight383.34 g/mol
Exact Mass383.10
IUPAC Name1-[(2-fluoro-4-nitrophenoxy)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(COc3ccc([N+](=O)[O-])cc3F)n21
InChIInChI=1S/C18H14FN5O4/c1-10-3-5-14-12(7-10)17(25)22(2)18-21-20-16(23(14)18)9-28-15-6-4-11(24(26)27)8-13(15)19/h3-8H,9H2,1-2H3
InChIKeyIEPONBDDWZTBSP-UHFFFAOYSA-N
XLogP2.52
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-nitrophenoxy)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(2-fluoro-4-nitrophenoxy)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 46484663) is 1-[(2-fluoro-4-nitrophenoxy)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(2-fluoro-4-nitrophenoxy)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(2-fluoro-4-nitrophenoxy)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc2c(c1)c(=O)n(C)c1nnc(COc3ccc([N+](=O)[O-])cc3F)n21.
What is the InChIKey of 1-[(2-fluoro-4-nitrophenoxy)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is IEPONBDDWZTBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O4/c1-10-3-5-14-12(7-10)17(25)22(2)18-21-20-16(23(14)18)9-28-15-6-4-11(24(26)27)8-13(15)19/h3-8H,9H2,1-2H3.
What are the key properties of 1-[(2-fluoro-4-nitrophenoxy)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(2-fluoro-4-nitrophenoxy)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 383.34 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4-nitrophenoxy)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 46484663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).