4-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C15H14F2N4O3 — CID 71938164

IUPAC4-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2ncnc2n1CC(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H14F2N4O3/c1-9-6-13(23)21-15(18-8-19-21)20(9)7-12(22)10-2-4-11(5-3-10)24-14(16)17/h2-6,8,12,14,22H,7H2,1H3
InChIKeyDHMNAZOEUHIYFB-UHFFFAOYSA-N
MW336.30 g/mol
LogP1.53
Rot. Bonds5

About 4-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

4-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 71938164) has the molecular formula C15H14F2N4O3 and a molecular weight of 336.30 g/mol. Its IUPAC name is 4-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID71938164
Molecular FormulaC15H14F2N4O3
Molecular Weight336.30 g/mol
Exact Mass336.10
IUPAC Name4-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2ncnc2n1CC(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H14F2N4O3/c1-9-6-13(23)21-15(18-8-19-21)20(9)7-12(22)10-2-4-11(5-3-10)24-14(16)17/h2-6,8,12,14,22H,7H2,1H3
InChIKeyDHMNAZOEUHIYFB-UHFFFAOYSA-N
XLogP1.53
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 71938164) is 4-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2ncnc2n1CC(O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is DHMNAZOEUHIYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4O3/c1-9-6-13(23)21-15(18-8-19-21)20(9)7-12(22)10-2-4-11(5-3-10)24-14(16)17/h2-6,8,12,14,22H,7H2,1H3.
What are the key properties of 4-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
4-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 336.30 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 71938164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).