8-[1-(4-fluorophenyl)triazol-4-yl]-1,3,7-trimethylpurine-2,6-dione

C16H14FN7O2 — CID 67959514

IUPAC8-[1-(4-fluorophenyl)triazol-4-yl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(-c3cn(-c4ccc(F)cc4)nn3)n2C)n(C)c1=O
InChIInChI=1S/C16H14FN7O2/c1-21-12-14(22(2)16(26)23(3)15(12)25)18-13(21)11-8-24(20-19-11)10-6-4-9(17)5-7-10/h4-8H,1-3H3
InChIKeyGSYJJVWMBFEMBQ-UHFFFAOYSA-N
MW355.33 g/mol
LogP0.36
Rot. Bonds2

About 8-[1-(4-fluorophenyl)triazol-4-yl]-1,3,7-trimethylpurine-2,6-dione

8-[1-(4-fluorophenyl)triazol-4-yl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 67959514) has the molecular formula C16H14FN7O2 and a molecular weight of 355.33 g/mol. Its IUPAC name is 8-[1-(4-fluorophenyl)triazol-4-yl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[1-(4-fluorophenyl)triazol-4-yl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID67959514
Molecular FormulaC16H14FN7O2
Molecular Weight355.33 g/mol
Exact Mass355.12
IUPAC Name8-[1-(4-fluorophenyl)triazol-4-yl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(-c3cn(-c4ccc(F)cc4)nn3)n2C)n(C)c1=O
InChIInChI=1S/C16H14FN7O2/c1-21-12-14(22(2)16(26)23(3)15(12)25)18-13(21)11-8-24(20-19-11)10-6-4-9(17)5-7-10/h4-8H,1-3H3
InChIKeyGSYJJVWMBFEMBQ-UHFFFAOYSA-N
XLogP0.36
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(4-fluorophenyl)triazol-4-yl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[1-(4-fluorophenyl)triazol-4-yl]-1,3,7-trimethylpurine-2,6-dione (CID 67959514) is 8-[1-(4-fluorophenyl)triazol-4-yl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[1-(4-fluorophenyl)triazol-4-yl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[1-(4-fluorophenyl)triazol-4-yl]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(-c3cn(-c4ccc(F)cc4)nn3)n2C)n(C)c1=O.
What is the InChIKey of 8-[1-(4-fluorophenyl)triazol-4-yl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is GSYJJVWMBFEMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN7O2/c1-21-12-14(22(2)16(26)23(3)15(12)25)18-13(21)11-8-24(20-19-11)10-6-4-9(17)5-7-10/h4-8H,1-3H3.
What are the key properties of 8-[1-(4-fluorophenyl)triazol-4-yl]-1,3,7-trimethylpurine-2,6-dione?
8-[1-(4-fluorophenyl)triazol-4-yl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 355.33 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(4-fluorophenyl)triazol-4-yl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 67959514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).