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

C19H16FN5O — CID 20869492

IUPAC3-[(2-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Cn2cnc3c(nnn3Cc3ccccc3F)c2=O)cc1
InChIInChI=1S/C19H16FN5O/c1-13-6-8-14(9-7-13)10-24-12-21-18-17(19(24)26)22-23-25(18)11-15-4-2-3-5-16(15)20/h2-9,12H,10-11H2,1H3
InChIKeyLADCHRVYPPHHJK-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.53
Rot. Bonds4

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

3-[(2-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 20869492) has the molecular formula C19H16FN5O and a molecular weight of 349.37 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID20869492
Molecular FormulaC19H16FN5O
Molecular Weight349.37 g/mol
Exact Mass349.13
IUPAC Name3-[(2-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Cn2cnc3c(nnn3Cc3ccccc3F)c2=O)cc1
InChIInChI=1S/C19H16FN5O/c1-13-6-8-14(9-7-13)10-24-12-21-18-17(19(24)26)22-23-25(18)11-15-4-2-3-5-16(15)20/h2-9,12H,10-11H2,1H3
InChIKeyLADCHRVYPPHHJK-UHFFFAOYSA-N
XLogP2.53
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (CID 20869492) is 3-[(2-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(Cn2cnc3c(nnn3Cc3ccccc3F)c2=O)cc1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is LADCHRVYPPHHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O/c1-13-6-8-14(9-7-13)10-24-12-21-18-17(19(24)26)22-23-25(18)11-15-4-2-3-5-16(15)20/h2-9,12H,10-11H2,1H3.
What are the key properties of 3-[(2-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
3-[(2-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 349.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 20869492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).