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

C11H8FN5O — CID 135443816

IUPAC3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2c1nnn2Cc1ccc(F)cc1
InChIInChI=1S/C11H8FN5O/c12-8-3-1-7(2-4-8)5-17-10-9(15-16-17)11(18)14-6-13-10/h1-4,6H,5H2,(H,13,14,18)
InChIKeyIRLRTOZJIGIHCK-UHFFFAOYSA-N
MW245.22 g/mol
LogP0.70
Rot. Bonds2

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

3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135443816) has the molecular formula C11H8FN5O and a molecular weight of 245.22 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135443816
Molecular FormulaC11H8FN5O
Molecular Weight245.22 g/mol
Exact Mass245.07
IUPAC Name3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2c1nnn2Cc1ccc(F)cc1
InChIInChI=1S/C11H8FN5O/c12-8-3-1-7(2-4-8)5-17-10-9(15-16-17)11(18)14-6-13-10/h1-4,6H,5H2,(H,13,14,18)
InChIKeyIRLRTOZJIGIHCK-UHFFFAOYSA-N
XLogP0.70
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135443816) is 3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=c1[nH]cnc2c1nnn2Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is IRLRTOZJIGIHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN5O/c12-8-3-1-7(2-4-8)5-17-10-9(15-16-17)11(18)14-6-13-10/h1-4,6H,5H2,(H,13,14,18).
What are the key properties of 3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 245.22 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135443816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).