3-(3,4-dichlorophenyl)-6,8-dimethyl-4-oxidopyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione

C13H9Cl2N5O3 — CID 6413661

IUPAC3-(3,4-dichlorophenyl)-6,8-dimethyl-4-oxidopyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione
SMILESCn1c(=O)c2c(nnc(-c3ccc(Cl)c(Cl)c3)[n+]2[O-])n(C)c1=O
InChIInChI=1S/C13H9Cl2N5O3/c1-18-11-9(12(21)19(2)13(18)22)20(23)10(16-17-11)6-3-4-7(14)8(15)5-6/h3-5H,1-2H3
InChIKeyXYTIMPWPMYJLAI-UHFFFAOYSA-N
MW354.15 g/mol
LogP0.63
Rot. Bonds1

About 3-(3,4-dichlorophenyl)-6,8-dimethyl-4-oxidopyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione

3-(3,4-dichlorophenyl)-6,8-dimethyl-4-oxidopyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione (PubChem CID 6413661) has the molecular formula C13H9Cl2N5O3 and a molecular weight of 354.15 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-6,8-dimethyl-4-oxidopyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-6,8-dimethyl-4-oxidopyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione
PubChem CID6413661
Molecular FormulaC13H9Cl2N5O3
Molecular Weight354.15 g/mol
Exact Mass353.01
IUPAC Name3-(3,4-dichlorophenyl)-6,8-dimethyl-4-oxidopyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione
SMILESCn1c(=O)c2c(nnc(-c3ccc(Cl)c(Cl)c3)[n+]2[O-])n(C)c1=O
InChIInChI=1S/C13H9Cl2N5O3/c1-18-11-9(12(21)19(2)13(18)22)20(23)10(16-17-11)6-3-4-7(14)8(15)5-6/h3-5H,1-2H3
InChIKeyXYTIMPWPMYJLAI-UHFFFAOYSA-N
XLogP0.63
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.15
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-6,8-dimethyl-4-oxidopyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione?
The IUPAC name of 3-(3,4-dichlorophenyl)-6,8-dimethyl-4-oxidopyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione (CID 6413661) is 3-(3,4-dichlorophenyl)-6,8-dimethyl-4-oxidopyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-6,8-dimethyl-4-oxidopyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione?
The canonical SMILES for 3-(3,4-dichlorophenyl)-6,8-dimethyl-4-oxidopyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione is Cn1c(=O)c2c(nnc(-c3ccc(Cl)c(Cl)c3)[n+]2[O-])n(C)c1=O.
What is the InChIKey of 3-(3,4-dichlorophenyl)-6,8-dimethyl-4-oxidopyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione?
The InChIKey is XYTIMPWPMYJLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N5O3/c1-18-11-9(12(21)19(2)13(18)22)20(23)10(16-17-11)6-3-4-7(14)8(15)5-6/h3-5H,1-2H3.
What are the key properties of 3-(3,4-dichlorophenyl)-6,8-dimethyl-4-oxidopyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione?
3-(3,4-dichlorophenyl)-6,8-dimethyl-4-oxidopyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione has a molecular weight of 354.15 g/mol, XLogP of 0.63, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-6,8-dimethyl-4-oxidopyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione is sourced from PubChem (CID 6413661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).