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

C19H15FN4O5S — CID 3079456

IUPAC6-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESCOc1cc(-c2nn3c(=O)n(-c4ccc(F)cc4)c(=O)nc3s2)cc(OC)c1OC
InChIInChI=1S/C19H15FN4O5S/c1-27-13-8-10(9-14(28-2)15(13)29-3)16-22-24-18(30-16)21-17(25)23(19(24)26)12-6-4-11(20)5-7-12/h4-9H,1-3H3
InChIKeyDEMJYVAJEQAXDA-UHFFFAOYSA-N
MW430.42 g/mol
LogP2.13
Rot. Bonds5

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

6-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (PubChem CID 3079456) has the molecular formula C19H15FN4O5S and a molecular weight of 430.42 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
PubChem CID3079456
Molecular FormulaC19H15FN4O5S
Molecular Weight430.42 g/mol
Exact Mass430.07
IUPAC Name6-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESCOc1cc(-c2nn3c(=O)n(-c4ccc(F)cc4)c(=O)nc3s2)cc(OC)c1OC
InChIInChI=1S/C19H15FN4O5S/c1-27-13-8-10(9-14(28-2)15(13)29-3)16-22-24-18(30-16)21-17(25)23(19(24)26)12-6-4-11(20)5-7-12/h4-9H,1-3H3
InChIKeyDEMJYVAJEQAXDA-UHFFFAOYSA-N
XLogP2.13
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-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-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (CID 3079456) is 6-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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(F)cc4)c(=O)nc3s2)cc(OC)c1OC.
What is the InChIKey of 6-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The InChIKey is DEMJYVAJEQAXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O5S/c1-27-13-8-10(9-14(28-2)15(13)29-3)16-22-24-18(30-16)21-17(25)23(19(24)26)12-6-4-11(20)5-7-12/h4-9H,1-3H3.
What are the key properties of 6-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
6-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione has a molecular weight of 430.42 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is sourced from PubChem (CID 3079456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).