3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one

C18H11F4N5O — CID 7159391

IUPAC3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccc(F)cc3)c2ncn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H11F4N5O/c19-13-4-6-14(7-5-13)27-16-15(24-25-27)17(28)26(10-23-16)9-11-2-1-3-12(8-11)18(20,21)22/h1-8,10H,9H2
InChIKeyAJMFTXVFUJNSDF-UHFFFAOYSA-N
MW389.31 g/mol
LogP3.18
Rot. Bonds3

About 3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one

3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 7159391) has the molecular formula C18H11F4N5O and a molecular weight of 389.31 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID7159391
Molecular FormulaC18H11F4N5O
Molecular Weight389.31 g/mol
Exact Mass389.09
IUPAC Name3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccc(F)cc3)c2ncn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H11F4N5O/c19-13-4-6-14(7-5-13)27-16-15(24-25-27)17(28)26(10-23-16)9-11-2-1-3-12(8-11)18(20,21)22/h1-8,10H,9H2
InChIKeyAJMFTXVFUJNSDF-UHFFFAOYSA-N
XLogP3.18
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one (CID 7159391) is 3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(-c3ccc(F)cc3)c2ncn1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is AJMFTXVFUJNSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4N5O/c19-13-4-6-14(7-5-13)27-16-15(24-25-27)17(28)26(10-23-16)9-11-2-1-3-12(8-11)18(20,21)22/h1-8,10H,9H2.
What are the key properties of 3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one?
3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 389.31 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7159391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).