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

C18H13F2N5O — CID 20869486

IUPAC3-[(2-fluorophenyl)methyl]-6-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3ccccc3F)c2ncn1Cc1cccc(F)c1
InChIInChI=1S/C18H13F2N5O/c19-14-6-3-4-12(8-14)9-24-11-21-17-16(18(24)26)22-23-25(17)10-13-5-1-2-7-15(13)20/h1-8,11H,9-10H2
InChIKeyZAQGKSMEIUSNFV-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.36
Rot. Bonds4

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

3-[(2-fluorophenyl)methyl]-6-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 20869486) has the molecular formula C18H13F2N5O and a molecular weight of 353.33 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-6-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-6-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID20869486
Molecular FormulaC18H13F2N5O
Molecular Weight353.33 g/mol
Exact Mass353.11
IUPAC Name3-[(2-fluorophenyl)methyl]-6-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3ccccc3F)c2ncn1Cc1cccc(F)c1
InChIInChI=1S/C18H13F2N5O/c19-14-6-3-4-12(8-14)9-24-11-21-17-16(18(24)26)22-23-25(17)10-13-5-1-2-7-15(13)20/h1-8,11H,9-10H2
InChIKeyZAQGKSMEIUSNFV-UHFFFAOYSA-N
XLogP2.36
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.36
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-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-6-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (CID 20869486) is 3-[(2-fluorophenyl)methyl]-6-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-6-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-6-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(Cc3ccccc3F)c2ncn1Cc1cccc(F)c1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-6-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZAQGKSMEIUSNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5O/c19-14-6-3-4-12(8-14)9-24-11-21-17-16(18(24)26)22-23-25(17)10-13-5-1-2-7-15(13)20/h1-8,11H,9-10H2.
What are the key properties of 3-[(2-fluorophenyl)methyl]-6-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
3-[(2-fluorophenyl)methyl]-6-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 353.33 g/mol, XLogP of 2.36, 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-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 20869486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).