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

C19H15N5O7S — CID 3079465

IUPAC6-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESCOc1cc(-c2nn3c(=O)n(-c4ccc([N+](=O)[O-])cc4)c(=O)nc3s2)cc(OC)c1OC
InChIInChI=1S/C19H15N5O7S/c1-29-13-8-10(9-14(30-2)15(13)31-3)16-21-23-18(32-16)20-17(25)22(19(23)26)11-4-6-12(7-5-11)24(27)28/h4-9H,1-3H3
InChIKeyCWSKSGJEEFAVNZ-UHFFFAOYSA-N
MW457.42 g/mol
LogP1.90
Rot. Bonds6

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

6-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (PubChem CID 3079465) has the molecular formula C19H15N5O7S and a molecular weight of 457.42 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione.

Molecular Properties

Compound Name6-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
PubChem CID3079465
Molecular FormulaC19H15N5O7S
Molecular Weight457.42 g/mol
Exact Mass457.07
IUPAC Name6-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESCOc1cc(-c2nn3c(=O)n(-c4ccc([N+](=O)[O-])cc4)c(=O)nc3s2)cc(OC)c1OC
InChIInChI=1S/C19H15N5O7S/c1-29-13-8-10(9-14(30-2)15(13)31-3)16-21-23-18(32-16)20-17(25)22(19(23)26)11-4-6-12(7-5-11)24(27)28/h4-9H,1-3H3
InChIKeyCWSKSGJEEFAVNZ-UHFFFAOYSA-N
XLogP1.90
TPSA140.09 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.42
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-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-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (CID 3079465) is 6-(4-nitrophenyl)-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-nitrophenyl)-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-nitrophenyl)-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([N+](=O)[O-])cc4)c(=O)nc3s2)cc(OC)c1OC.
What is the InChIKey of 6-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The InChIKey is CWSKSGJEEFAVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O7S/c1-29-13-8-10(9-14(30-2)15(13)31-3)16-21-23-18(32-16)20-17(25)22(19(23)26)11-4-6-12(7-5-11)24(27)28/h4-9H,1-3H3.
What are the key properties of 6-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
6-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione has a molecular weight of 457.42 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is sourced from PubChem (CID 3079465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).