5-[(4-chloro-3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H12ClFN4O2 — CID 58448288

IUPAC5-[(4-chloro-3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COc2ccc(Cl)c(F)c2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C18H12ClFN4O2/c19-14-7-6-13(9-15(14)20)26-10-12-8-16(25)24-18(21-12)22-17(23-24)11-4-2-1-3-5-11/h1-9H,10H2,(H,21,22,23)
InChIKeyOUWBREDQPLYWFO-UHFFFAOYSA-N
MW370.77 g/mol
LogP3.46
Rot. Bonds4

About 5-[(4-chloro-3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(4-chloro-3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58448288) has the molecular formula C18H12ClFN4O2 and a molecular weight of 370.77 g/mol. Its IUPAC name is 5-[(4-chloro-3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-chloro-3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58448288
Molecular FormulaC18H12ClFN4O2
Molecular Weight370.77 g/mol
Exact Mass370.06
IUPAC Name5-[(4-chloro-3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COc2ccc(Cl)c(F)c2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C18H12ClFN4O2/c19-14-7-6-13(9-15(14)20)26-10-12-8-16(25)24-18(21-12)22-17(23-24)11-4-2-1-3-5-11/h1-9H,10H2,(H,21,22,23)
InChIKeyOUWBREDQPLYWFO-UHFFFAOYSA-N
XLogP3.46
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.77
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-chloro-3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58448288) is 5-[(4-chloro-3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-chloro-3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-chloro-3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(COc2ccc(Cl)c(F)c2)nc2nc(-c3ccccc3)[nH]n12.
What is the InChIKey of 5-[(4-chloro-3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OUWBREDQPLYWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O2/c19-14-7-6-13(9-15(14)20)26-10-12-8-16(25)24-18(21-12)22-17(23-24)11-4-2-1-3-5-11/h1-9H,10H2,(H,21,22,23).
What are the key properties of 5-[(4-chloro-3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(4-chloro-3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 370.77 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58448288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).