3-(4-fluorophenyl)-1,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

C16H16FN6O2+ — CID 73259541

IUPAC3-(4-fluorophenyl)-1,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCN1N=C(c2ccc(F)cc2)C[N+]2=C1N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C16H16FN6O2/c1-20-13-12(14(24)21(2)16(20)25)23-8-11(19-22(3)15(23)18-13)9-4-6-10(17)7-5-9/h4-7,12H,8H2,1-3H3/q+1
InChIKeyNBSKYVVJYCLSMM-UHFFFAOYSA-N
MW343.34 g/mol
LogP0.15
Rot. Bonds1

About 3-(4-fluorophenyl)-1,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

3-(4-fluorophenyl)-1,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 73259541) has the molecular formula C16H16FN6O2+ and a molecular weight of 343.34 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID73259541
Molecular FormulaC16H16FN6O2+
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Name3-(4-fluorophenyl)-1,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCN1N=C(c2ccc(F)cc2)C[N+]2=C1N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C16H16FN6O2/c1-20-13-12(14(24)21(2)16(20)25)23-8-11(19-22(3)15(23)18-13)9-4-6-10(17)7-5-9/h4-7,12H,8H2,1-3H3/q+1
InChIKeyNBSKYVVJYCLSMM-UHFFFAOYSA-N
XLogP0.15
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 3-(4-fluorophenyl)-1,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 73259541) is 3-(4-fluorophenyl)-1,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-1,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 3-(4-fluorophenyl)-1,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CN1N=C(c2ccc(F)cc2)C[N+]2=C1N=C1C2C(=O)N(C)C(=O)N1C.
What is the InChIKey of 3-(4-fluorophenyl)-1,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is NBSKYVVJYCLSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN6O2/c1-20-13-12(14(24)21(2)16(20)25)23-8-11(19-22(3)15(23)18-13)9-4-6-10(17)7-5-9/h4-7,12H,8H2,1-3H3/q+1.
What are the key properties of 3-(4-fluorophenyl)-1,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
3-(4-fluorophenyl)-1,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 343.34 g/mol, XLogP of 0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 73259541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).