3-(4-methoxyphenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H13N5O3S — CID 6237491

IUPAC3-(4-methoxyphenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3sc(/C=C/c4ccc([N+](=O)[O-])cc4)nn23)cc1
InChIInChI=1S/C18H13N5O3S/c1-26-15-9-5-13(6-10-15)17-19-20-18-22(17)21-16(27-18)11-4-12-2-7-14(8-3-12)23(24)25/h2-11H,1H3/b11-4+
InChIKeyUZGAZWZTZKXJJW-NYYWCZLTSA-N
MW379.40 g/mol
LogP3.94
Rot. Bonds5

About 3-(4-methoxyphenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(4-methoxyphenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 6237491) has the molecular formula C18H13N5O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID6237491
Molecular FormulaC18H13N5O3S
Molecular Weight379.40 g/mol
Exact Mass379.07
IUPAC Name3-(4-methoxyphenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3sc(/C=C/c4ccc([N+](=O)[O-])cc4)nn23)cc1
InChIInChI=1S/C18H13N5O3S/c1-26-15-9-5-13(6-10-15)17-19-20-18-22(17)21-16(27-18)11-4-12-2-7-14(8-3-12)23(24)25/h2-11H,1H3/b11-4+
InChIKeyUZGAZWZTZKXJJW-NYYWCZLTSA-N
XLogP3.94
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-(4-methoxyphenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-methoxyphenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 6237491) is 3-(4-methoxyphenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-methoxyphenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nnc3sc(/C=C/c4ccc([N+](=O)[O-])cc4)nn23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is UZGAZWZTZKXJJW-NYYWCZLTSA-N. The full InChI is InChI=1S/C18H13N5O3S/c1-26-15-9-5-13(6-10-15)17-19-20-18-22(17)21-16(27-18)11-4-12-2-7-14(8-3-12)23(24)25/h2-11H,1H3/b11-4+.
What are the key properties of 3-(4-methoxyphenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-methoxyphenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 379.40 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 6237491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).