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

C18H14ClFN4O2 — CID 70890339

IUPAC5-[(4-chloro-3-fluorophenoxy)methyl]-2-cyclohexa-1,5-dien-1-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COc2ccc(Cl)c(F)c2)nc2nc(C3=CCCC=C3)[nH]n12
InChIInChI=1S/C18H14ClFN4O2/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/h2,4-9H,1,3,10H2,(H,21,22,23)
InChIKeyLAUHAYFHDZRTKQ-UHFFFAOYSA-N
MW372.79 g/mol
LogP3.52
Rot. Bonds4

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

5-[(4-chloro-3-fluorophenoxy)methyl]-2-cyclohexa-1,5-dien-1-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 70890339) has the molecular formula C18H14ClFN4O2 and a molecular weight of 372.79 g/mol. Its IUPAC name is 5-[(4-chloro-3-fluorophenoxy)methyl]-2-cyclohexa-1,5-dien-1-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-chloro-3-fluorophenoxy)methyl]-2-cyclohexa-1,5-dien-1-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID70890339
Molecular FormulaC18H14ClFN4O2
Molecular Weight372.79 g/mol
Exact Mass372.08
IUPAC Name5-[(4-chloro-3-fluorophenoxy)methyl]-2-cyclohexa-1,5-dien-1-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COc2ccc(Cl)c(F)c2)nc2nc(C3=CCCC=C3)[nH]n12
InChIInChI=1S/C18H14ClFN4O2/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/h2,4-9H,1,3,10H2,(H,21,22,23)
InChIKeyLAUHAYFHDZRTKQ-UHFFFAOYSA-N
XLogP3.52
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 53.52
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-cyclohexa-1,5-dien-1-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-chloro-3-fluorophenoxy)methyl]-2-cyclohexa-1,5-dien-1-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 70890339) is 5-[(4-chloro-3-fluorophenoxy)methyl]-2-cyclohexa-1,5-dien-1-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-chloro-3-fluorophenoxy)methyl]-2-cyclohexa-1,5-dien-1-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-chloro-3-fluorophenoxy)methyl]-2-cyclohexa-1,5-dien-1-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(COc2ccc(Cl)c(F)c2)nc2nc(C3=CCCC=C3)[nH]n12.
What is the InChIKey of 5-[(4-chloro-3-fluorophenoxy)methyl]-2-cyclohexa-1,5-dien-1-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LAUHAYFHDZRTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O2/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/h2,4-9H,1,3,10H2,(H,21,22,23).
What are the key properties of 5-[(4-chloro-3-fluorophenoxy)methyl]-2-cyclohexa-1,5-dien-1-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(4-chloro-3-fluorophenoxy)methyl]-2-cyclohexa-1,5-dien-1-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 372.79 g/mol, XLogP of 3.52, 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-cyclohexa-1,5-dien-1-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 70890339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).