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

C16H11N5O3S — CID 71951949

IUPAC3-(2-methylfuran-3-yl)-6-[2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1occc1-c1nnc2sc(C=Cc3ccc([N+](=O)[O-])cc3)nn12
InChIInChI=1S/C16H11N5O3S/c1-10-13(8-9-24-10)15-17-18-16-20(15)19-14(25-16)7-4-11-2-5-12(6-3-11)21(22)23/h2-9H,1H3
InChIKeyMPHFEEIRIAODBL-UHFFFAOYSA-N
MW353.36 g/mol
LogP3.83
Rot. Bonds4

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

3-(2-methylfuran-3-yl)-6-[2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 71951949) has the molecular formula C16H11N5O3S and a molecular weight of 353.36 g/mol. Its IUPAC name is 3-(2-methylfuran-3-yl)-6-[2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-methylfuran-3-yl)-6-[2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID71951949
Molecular FormulaC16H11N5O3S
Molecular Weight353.36 g/mol
Exact Mass353.06
IUPAC Name3-(2-methylfuran-3-yl)-6-[2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1occc1-c1nnc2sc(C=Cc3ccc([N+](=O)[O-])cc3)nn12
InChIInChI=1S/C16H11N5O3S/c1-10-13(8-9-24-10)15-17-18-16-20(15)19-14(25-16)7-4-11-2-5-12(6-3-11)21(22)23/h2-9H,1H3
InChIKeyMPHFEEIRIAODBL-UHFFFAOYSA-N
XLogP3.83
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.83
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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Related Compounds

3-(4-methoxyphenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6237491
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
6-(4-fluorophenyl)-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493857
3-(furan-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4897254
3-(furan-2-yl)-6-[2-(furan-2-yl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4897639
6-[(E)-2-(4-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6229201
3-(2,4-dichlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5306340
6-(4-methoxyphenyl)-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493863
3-(3,4-dimethoxyphenyl)-6-[(E)-2-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42647846
3-(2-methylfuran-3-yl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163965
2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4709823
(5Z)-2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6196365

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylfuran-3-yl)-6-[2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-methylfuran-3-yl)-6-[2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 71951949) is 3-(2-methylfuran-3-yl)-6-[2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-methylfuran-3-yl)-6-[2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-methylfuran-3-yl)-6-[2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1occc1-c1nnc2sc(C=Cc3ccc([N+](=O)[O-])cc3)nn12.
What is the InChIKey of 3-(2-methylfuran-3-yl)-6-[2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MPHFEEIRIAODBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O3S/c1-10-13(8-9-24-10)15-17-18-16-20(15)19-14(25-16)7-4-11-2-5-12(6-3-11)21(22)23/h2-9H,1H3.
What are the key properties of 3-(2-methylfuran-3-yl)-6-[2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-methylfuran-3-yl)-6-[2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 353.36 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylfuran-3-yl)-6-[2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 71951949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).