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

C19H16N4O5S — CID 3087904

IUPAC6-phenyl-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESCOc1cc(-c2nn3c(=O)n(-c4ccccc4)c(=O)nc3s2)cc(OC)c1OC
InChIInChI=1S/C19H16N4O5S/c1-26-13-9-11(10-14(27-2)15(13)28-3)16-21-23-18(29-16)20-17(24)22(19(23)25)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyXFBKALIENATZLN-UHFFFAOYSA-N
MW412.43 g/mol
LogP1.99
Rot. Bonds5

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

6-phenyl-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (PubChem CID 3087904) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is 6-phenyl-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione.

Molecular Properties

Compound Name6-phenyl-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
PubChem CID3087904
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC Name6-phenyl-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESCOc1cc(-c2nn3c(=O)n(-c4ccccc4)c(=O)nc3s2)cc(OC)c1OC
InChIInChI=1S/C19H16N4O5S/c1-26-13-9-11(10-14(27-2)15(13)28-3)16-21-23-18(29-16)20-17(24)22(19(23)25)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyXFBKALIENATZLN-UHFFFAOYSA-N
XLogP1.99
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The IUPAC name of 6-phenyl-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (CID 3087904) is 6-phenyl-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-phenyl-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The canonical SMILES for 6-phenyl-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is COc1cc(-c2nn3c(=O)n(-c4ccccc4)c(=O)nc3s2)cc(OC)c1OC.
What is the InChIKey of 6-phenyl-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The InChIKey is XFBKALIENATZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S/c1-26-13-9-11(10-14(27-2)15(13)28-3)16-21-23-18(29-16)20-17(24)22(19(23)25)12-7-5-4-6-8-12/h4-10H,1-3H3.
What are the key properties of 6-phenyl-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
6-phenyl-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione has a molecular weight of 412.43 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is sourced from PubChem (CID 3087904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).