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

C18H14FN5O — CID 20869627

IUPAC3-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1cccc(Cn2cnc3c(nnn3-c3ccc(F)cc3)c2=O)c1
InChIInChI=1S/C18H14FN5O/c1-12-3-2-4-13(9-12)10-23-11-20-17-16(18(23)25)21-22-24(17)15-7-5-14(19)6-8-15/h2-9,11H,10H2,1H3
InChIKeyQJSJSLSRHATZOC-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.47
Rot. Bonds3

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

3-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 20869627) has the molecular formula C18H14FN5O and a molecular weight of 335.34 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID20869627
Molecular FormulaC18H14FN5O
Molecular Weight335.34 g/mol
Exact Mass335.12
IUPAC Name3-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1cccc(Cn2cnc3c(nnn3-c3ccc(F)cc3)c2=O)c1
InChIInChI=1S/C18H14FN5O/c1-12-3-2-4-13(9-12)10-23-11-20-17-16(18(23)25)21-22-24(17)15-7-5-14(19)6-8-15/h2-9,11H,10H2,1H3
InChIKeyQJSJSLSRHATZOC-UHFFFAOYSA-N
XLogP2.47
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7159391
3-(4-fluorophenyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 50786879
3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869665
6-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7111174
3-(4-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 6622722
3-(3-fluorophenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7475967
3-(3-chloro-4-methylphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 40865322
3-(3-methylphenyl)-6-(naphthalen-1-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476241
3-(4-ethoxyphenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7159581
6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476445
3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 2813775
3-(3-fluorophenyl)-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7475957

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (CID 20869627) is 3-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is Cc1cccc(Cn2cnc3c(nnn3-c3ccc(F)cc3)c2=O)c1.
What is the InChIKey of 3-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is QJSJSLSRHATZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O/c1-12-3-2-4-13(9-12)10-23-11-20-17-16(18(23)25)21-22-24(17)15-7-5-14(19)6-8-15/h2-9,11H,10H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
3-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 335.34 g/mol, XLogP of 2.47, 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-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 20869627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).