6-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione

C20H18N4O5S — CID 3079459

IUPAC6-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESCOc1cc(-c2nn3c(=O)n(-c4ccc(C)cc4)c(=O)nc3s2)cc(OC)c1OC
InChIInChI=1S/C20H18N4O5S/c1-11-5-7-13(8-6-11)23-18(25)21-19-24(20(23)26)22-17(30-19)12-9-14(27-2)16(29-4)15(10-12)28-3/h5-10H,1-4H3
InChIKeyMIKRPUIPQFMYCS-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.30
Rot. Bonds5

About 6-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione

6-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (PubChem CID 3079459) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is 6-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione.

Molecular Properties

Compound Name6-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
PubChem CID3079459
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name6-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESCOc1cc(-c2nn3c(=O)n(-c4ccc(C)cc4)c(=O)nc3s2)cc(OC)c1OC
InChIInChI=1S/C20H18N4O5S/c1-11-5-7-13(8-6-11)23-18(25)21-19-24(20(23)26)22-17(30-19)12-9-14(27-2)16(29-4)15(10-12)28-3/h5-10H,1-4H3
InChIKeyMIKRPUIPQFMYCS-UHFFFAOYSA-N
XLogP2.30
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The IUPAC name of 6-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (CID 3079459) is 6-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione.
What is the SMILES notation for 6-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The canonical SMILES for 6-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is COc1cc(-c2nn3c(=O)n(-c4ccc(C)cc4)c(=O)nc3s2)cc(OC)c1OC.
What is the InChIKey of 6-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The InChIKey is MIKRPUIPQFMYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-11-5-7-13(8-6-11)23-18(25)21-19-24(20(23)26)22-17(30-19)12-9-14(27-2)16(29-4)15(10-12)28-3/h5-10H,1-4H3.
What are the key properties of 6-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
6-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione has a molecular weight of 426.45 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is sourced from PubChem (CID 3079459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).