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

C22H18Cl2FN6O2+ — CID 73452116

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCN1C(=O)C2C(=NC3=[N+]2CC(c2ccc(F)cc2)=NN3Cc2ccc(Cl)c(Cl)c2)N(C)C1=O
InChIInChI=1S/C22H18Cl2FN6O2/c1-28-19-18(20(32)29(2)22(28)33)30-11-17(13-4-6-14(25)7-5-13)27-31(21(30)26-19)10-12-3-8-15(23)16(24)9-12/h3-9,18H,10-11H2,1-2H3/q+1
InChIKeyPTIWQCCSTHZUIR-UHFFFAOYSA-N
MW488.33 g/mol
LogP3.03
Rot. Bonds3

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

1-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 73452116) has the molecular formula C22H18Cl2FN6O2+ and a molecular weight of 488.33 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID73452116
Molecular FormulaC22H18Cl2FN6O2+
Molecular Weight488.33 g/mol
Exact Mass487.08
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCN1C(=O)C2C(=NC3=[N+]2CC(c2ccc(F)cc2)=NN3Cc2ccc(Cl)c(Cl)c2)N(C)C1=O
InChIInChI=1S/C22H18Cl2FN6O2/c1-28-19-18(20(32)29(2)22(28)33)30-11-17(13-4-6-14(25)7-5-13)27-31(21(30)26-19)10-12-3-8-15(23)16(24)9-12/h3-9,18H,10-11H2,1-2H3/q+1
InChIKeyPTIWQCCSTHZUIR-UHFFFAOYSA-N
XLogP3.03
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 53.03
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 1-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 73452116) is 1-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CN1C(=O)C2C(=NC3=[N+]2CC(c2ccc(F)cc2)=NN3Cc2ccc(Cl)c(Cl)c2)N(C)C1=O.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is PTIWQCCSTHZUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FN6O2/c1-28-19-18(20(32)29(2)22(28)33)30-11-17(13-4-6-14(25)7-5-13)27-31(21(30)26-19)10-12-3-8-15(23)16(24)9-12/h3-9,18H,10-11H2,1-2H3/q+1.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
1-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 488.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 73452116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).