5-chloro-6-(2,4,6-trifluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C11H4ClF3N4O — CID 162647533

IUPAC5-chloro-6-(2,4,6-trifluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(-c2c(F)cc(F)cc2F)c(Cl)nc2nc[nH]n12
InChIInChI=1S/C11H4ClF3N4O/c12-9-8(7-5(14)1-4(13)2-6(7)15)10(20)19-11(18-9)16-3-17-19/h1-3H,(H,16,17,18)
InChIKeyRZNFUEXZHGZLAU-UHFFFAOYSA-N
MW300.63 g/mol
LogP2.16
Rot. Bonds1

About 5-chloro-6-(2,4,6-trifluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-chloro-6-(2,4,6-trifluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 162647533) has the molecular formula C11H4ClF3N4O and a molecular weight of 300.63 g/mol. Its IUPAC name is 5-chloro-6-(2,4,6-trifluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-chloro-6-(2,4,6-trifluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID162647533
Molecular FormulaC11H4ClF3N4O
Molecular Weight300.63 g/mol
Exact Mass300.00
IUPAC Name5-chloro-6-(2,4,6-trifluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(-c2c(F)cc(F)cc2F)c(Cl)nc2nc[nH]n12
InChIInChI=1S/C11H4ClF3N4O/c12-9-8(7-5(14)1-4(13)2-6(7)15)10(20)19-11(18-9)16-3-17-19/h1-3H,(H,16,17,18)
InChIKeyRZNFUEXZHGZLAU-UHFFFAOYSA-N
XLogP2.16
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.63
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(2,4,6-trifluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-chloro-6-(2,4,6-trifluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 162647533) is 5-chloro-6-(2,4,6-trifluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-chloro-6-(2,4,6-trifluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-chloro-6-(2,4,6-trifluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1c(-c2c(F)cc(F)cc2F)c(Cl)nc2nc[nH]n12.
What is the InChIKey of 5-chloro-6-(2,4,6-trifluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RZNFUEXZHGZLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4ClF3N4O/c12-9-8(7-5(14)1-4(13)2-6(7)15)10(20)19-11(18-9)16-3-17-19/h1-3H,(H,16,17,18).
What are the key properties of 5-chloro-6-(2,4,6-trifluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-chloro-6-(2,4,6-trifluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 300.63 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(2,4,6-trifluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 162647533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).