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

C18H11N5O3S — CID 91963012

IUPAC3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c(-c2nnc3sc(-c4ccc([N+](=O)[O-])cc4)nn23)oc2ccccc12
InChIInChI=1S/C18H11N5O3S/c1-10-13-4-2-3-5-14(13)26-15(10)16-19-20-18-22(16)21-17(27-18)11-6-8-12(9-7-11)23(24)25/h2-9H,1H3
InChIKeyRASDUZIGSHSXBR-UHFFFAOYSA-N
MW377.39 g/mol
LogP4.48
Rot. Bonds3

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

3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 91963012) has the molecular formula C18H11N5O3S and a molecular weight of 377.39 g/mol. Its IUPAC name is 3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID91963012
Molecular FormulaC18H11N5O3S
Molecular Weight377.39 g/mol
Exact Mass377.06
IUPAC Name3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c(-c2nnc3sc(-c4ccc([N+](=O)[O-])cc4)nn23)oc2ccccc12
InChIInChI=1S/C18H11N5O3S/c1-10-13-4-2-3-5-14(13)26-15(10)16-19-20-18-22(16)21-17(27-18)11-6-8-12(9-7-11)23(24)25/h2-9H,1H3
InChIKeyRASDUZIGSHSXBR-UHFFFAOYSA-N
XLogP4.48
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 54.48
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'}

Analyze 3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-methyl-1-benzofuran-2-yl)-6-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963135
3-(3-methyl-1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963032
3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2228345
3-(furan-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4897254
[2,6-dimethoxy-4-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl] ethyl carbonate
CID 86206691
6-(4-nitrophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30372248
2-[[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]isoindole-1,3-dione
CID 91963109
3-(5-chloro-3-phenyl-1H-indol-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135423967
N-benzyl-N-methyl-2-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine
CID 91963131
6-(4-bromo-3-methoxynaphthalen-2-yl)-3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963035
6-[(E)-2-(2-chlorophenyl)ethenyl]-3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 97466078
2-[5-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentyl]isoindole-1,3-dione
CID 91963112

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 91963012) is 3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1c(-c2nnc3sc(-c4ccc([N+](=O)[O-])cc4)nn23)oc2ccccc12.
What is the InChIKey of 3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is RASDUZIGSHSXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O3S/c1-10-13-4-2-3-5-14(13)26-15(10)16-19-20-18-22(16)21-17(27-18)11-6-8-12(9-7-11)23(24)25/h2-9H,1H3.
What are the key properties of 3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 377.39 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 91963012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).