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

C23H15BrN4O2S — CID 91963035

IUPAC6-(4-bromo-3-methoxynaphthalen-2-yl)-3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1c(-c2nn3c(-c4oc5ccccc5c4C)nnc3s2)cc2ccccc2c1Br
InChIInChI=1S/C23H15BrN4O2S/c1-12-14-8-5-6-10-17(14)30-19(12)21-25-26-23-28(21)27-22(31-23)16-11-13-7-3-4-9-15(13)18(24)20(16)29-2/h3-11H,1-2H3
InChIKeyCKIPUFUNMCAKQH-UHFFFAOYSA-N
MW491.37 g/mol
LogP6.50
Rot. Bonds3

About 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

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 (PubChem CID 91963035) has the molecular formula C23H15BrN4O2S and a molecular weight of 491.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(4-bromo-3-methoxynaphthalen-2-yl)-3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID91963035
Molecular FormulaC23H15BrN4O2S
Molecular Weight491.37 g/mol
Exact Mass490.01
IUPAC Name6-(4-bromo-3-methoxynaphthalen-2-yl)-3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1c(-c2nn3c(-c4oc5ccccc5c4C)nnc3s2)cc2ccccc2c1Br
InChIInChI=1S/C23H15BrN4O2S/c1-12-14-8-5-6-10-17(14)30-19(12)21-25-26-23-28(21)27-22(31-23)16-11-13-7-3-4-9-15(13)18(24)20(16)29-2/h3-11H,1-2H3
InChIKeyCKIPUFUNMCAKQH-UHFFFAOYSA-N
XLogP6.50
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.37
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-methyl-1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963032
[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
3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963012
3-(3-methyl-1-benzofuran-2-yl)-6-(naphthalen-1-yloxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963070
3-(1-benzofuran-2-yl)-6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 86206608
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-(3-methyl-1-benzofuran-2-yl)-6-[(E)-1-phenylprop-1-en-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 97466087
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
3-(3-methyl-1-benzofuran-2-yl)-6-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963135
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
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
4-bromo-3-methoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide
CID 17117779

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(-c2nn3c(-c4oc5ccccc5c4C)nnc3s2)cc2ccccc2c1Br.
What is the InChIKey of 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?
The InChIKey is CKIPUFUNMCAKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN4O2S/c1-12-14-8-5-6-10-17(14)30-19(12)21-25-26-23-28(21)27-22(31-23)16-11-13-7-3-4-9-15(13)18(24)20(16)29-2/h3-11H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 491.37 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91963035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).