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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Related Compounds

3-(4-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 6622722
3-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869627
3-(3-chloro-4-methylphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 40865322
3-phenyl-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7111163
6-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7111174
1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46061793
3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 40865388
6-[(3-nitrophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-one
CID 40865166
3-(3-fluorophenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7475967
3-(4-methoxyphenyl)-6-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 50787069
3-(4-fluorophenyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 50786879
N-(4-fluoro-2-methylphenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030090

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).