3-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one

C18H12ClF2N5O — CID 53331752

IUPAC3-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3ccccc3Cl)c2ncn1Cc1cc(F)ccc1F
InChIInChI=1S/C18H12ClF2N5O/c19-14-4-2-1-3-11(14)9-26-17-16(23-24-26)18(27)25(10-22-17)8-12-7-13(20)5-6-15(12)21/h1-7,10H,8-9H2
InChIKeyOLGSYYAYKMHPHG-UHFFFAOYSA-N
MW387.78 g/mol
LogP3.02
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one

3-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 53331752) has the molecular formula C18H12ClF2N5O and a molecular weight of 387.78 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID53331752
Molecular FormulaC18H12ClF2N5O
Molecular Weight387.78 g/mol
Exact Mass387.07
IUPAC Name3-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3ccccc3Cl)c2ncn1Cc1cc(F)ccc1F
InChIInChI=1S/C18H12ClF2N5O/c19-14-4-2-1-3-11(14)9-26-17-16(23-24-26)18(27)25(10-22-17)8-12-7-13(20)5-6-15(12)21/h1-7,10H,8-9H2
InChIKeyOLGSYYAYKMHPHG-UHFFFAOYSA-N
XLogP3.02
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (CID 53331752) is 3-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(Cc3ccccc3Cl)c2ncn1Cc1cc(F)ccc1F.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is OLGSYYAYKMHPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N5O/c19-14-4-2-1-3-11(14)9-26-17-16(23-24-26)18(27)25(10-22-17)8-12-7-13(20)5-6-15(12)21/h1-7,10H,8-9H2.
What are the key properties of 3-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
3-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 387.78 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 53331752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).