4-methyl-1-[(2,3,5,6-tetrafluorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C17H10F4N4O2 — CID 17423384

IUPAC4-methyl-1-[(2,3,5,6-tetrafluorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(COc3c(F)c(F)cc(F)c3F)nnc12
InChIInChI=1S/C17H10F4N4O2/c1-24-16(26)8-4-2-3-5-11(8)25-12(22-23-17(24)25)7-27-15-13(20)9(18)6-10(19)14(15)21/h2-6H,7H2,1H3
InChIKeyDREPHVQHIWVZOI-UHFFFAOYSA-N
MW378.29 g/mol
LogP2.72
Rot. Bonds3

About 4-methyl-1-[(2,3,5,6-tetrafluorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-methyl-1-[(2,3,5,6-tetrafluorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 17423384) has the molecular formula C17H10F4N4O2 and a molecular weight of 378.29 g/mol. Its IUPAC name is 4-methyl-1-[(2,3,5,6-tetrafluorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-methyl-1-[(2,3,5,6-tetrafluorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID17423384
Molecular FormulaC17H10F4N4O2
Molecular Weight378.29 g/mol
Exact Mass378.07
IUPAC Name4-methyl-1-[(2,3,5,6-tetrafluorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(COc3c(F)c(F)cc(F)c3F)nnc12
InChIInChI=1S/C17H10F4N4O2/c1-24-16(26)8-4-2-3-5-11(8)25-12(22-23-17(24)25)7-27-15-13(20)9(18)6-10(19)14(15)21/h2-6H,7H2,1H3
InChIKeyDREPHVQHIWVZOI-UHFFFAOYSA-N
XLogP2.72
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2,3,5,6-tetrafluorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-methyl-1-[(2,3,5,6-tetrafluorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 17423384) is 4-methyl-1-[(2,3,5,6-tetrafluorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-methyl-1-[(2,3,5,6-tetrafluorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-methyl-1-[(2,3,5,6-tetrafluorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(COc3c(F)c(F)cc(F)c3F)nnc12.
What is the InChIKey of 4-methyl-1-[(2,3,5,6-tetrafluorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is DREPHVQHIWVZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N4O2/c1-24-16(26)8-4-2-3-5-11(8)25-12(22-23-17(24)25)7-27-15-13(20)9(18)6-10(19)14(15)21/h2-6H,7H2,1H3.
What are the key properties of 4-methyl-1-[(2,3,5,6-tetrafluorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-methyl-1-[(2,3,5,6-tetrafluorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 378.29 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2,3,5,6-tetrafluorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 17423384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).