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

C15H12FN7O2 — CID 67977536

IUPAC8-[1-(3-fluorophenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3cn(-c4cccc(F)c4)nn3)nc2n(C)c1=O
InChIInChI=1S/C15H12FN7O2/c1-21-13-11(14(24)22(2)15(21)25)17-12(18-13)10-7-23(20-19-10)9-5-3-4-8(16)6-9/h3-7H,1-2H3,(H,17,18)
InChIKeyQEHGPRZNTBCNGL-UHFFFAOYSA-N
MW341.31 g/mol
LogP0.35
Rot. Bonds2

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

8-[1-(3-fluorophenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 67977536) has the molecular formula C15H12FN7O2 and a molecular weight of 341.31 g/mol. Its IUPAC name is 8-[1-(3-fluorophenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-(3-fluorophenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID67977536
Molecular FormulaC15H12FN7O2
Molecular Weight341.31 g/mol
Exact Mass341.10
IUPAC Name8-[1-(3-fluorophenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3cn(-c4cccc(F)c4)nn3)nc2n(C)c1=O
InChIInChI=1S/C15H12FN7O2/c1-21-13-11(14(24)22(2)15(21)25)17-12(18-13)10-7-23(20-19-10)9-5-3-4-8(16)6-9/h3-7H,1-2H3,(H,17,18)
InChIKeyQEHGPRZNTBCNGL-UHFFFAOYSA-N
XLogP0.35
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(3-fluorophenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-(3-fluorophenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione (CID 67977536) is 8-[1-(3-fluorophenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-(3-fluorophenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-(3-fluorophenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(-c3cn(-c4cccc(F)c4)nn3)nc2n(C)c1=O.
What is the InChIKey of 8-[1-(3-fluorophenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is QEHGPRZNTBCNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN7O2/c1-21-13-11(14(24)22(2)15(21)25)17-12(18-13)10-7-23(20-19-10)9-5-3-4-8(16)6-9/h3-7H,1-2H3,(H,17,18).
What are the key properties of 8-[1-(3-fluorophenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[1-(3-fluorophenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 341.31 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(3-fluorophenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 67977536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).