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

C19H12Br2N4O2S — CID 91962944

IUPAC3-(1-benzofuran-2-yl)-6-[(2,4-dibromo-6-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(Br)cc(Br)c1OCc1nn2c(-c3cc4ccccc4o3)nnc2s1
InChIInChI=1S/C19H12Br2N4O2S/c1-10-6-12(20)8-13(21)17(10)26-9-16-24-25-18(22-23-19(25)28-16)15-7-11-4-2-3-5-14(11)27-15/h2-8H,9H2,1H3
InChIKeyMWGVRJGPSZUTKV-UHFFFAOYSA-N
MW520.21 g/mol
LogP6.01
Rot. Bonds4

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

3-(1-benzofuran-2-yl)-6-[(2,4-dibromo-6-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 91962944) has the molecular formula C19H12Br2N4O2S and a molecular weight of 520.21 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-6-[(2,4-dibromo-6-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-6-[(2,4-dibromo-6-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID91962944
Molecular FormulaC19H12Br2N4O2S
Molecular Weight520.21 g/mol
Exact Mass517.90
IUPAC Name3-(1-benzofuran-2-yl)-6-[(2,4-dibromo-6-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(Br)cc(Br)c1OCc1nn2c(-c3cc4ccccc4o3)nnc2s1
InChIInChI=1S/C19H12Br2N4O2S/c1-10-6-12(20)8-13(21)17(10)26-9-16-24-25-18(22-23-19(25)28-16)15-7-11-4-2-3-5-14(11)27-15/h2-8H,9H2,1H3
InChIKeyMWGVRJGPSZUTKV-UHFFFAOYSA-N
XLogP6.01
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.21
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1-benzofuran-2-yl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 86206637
6-[(2,4-dibromo-6-methylphenoxy)methyl]-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 100828077
3-(1-benzofuran-2-yl)-6-(2,2-diphenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91962931
3-(1-benzofuran-2-yl)-6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 86206608
3-(1-benzofuran-2-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 86206629
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-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 97465939
3-(1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 97466097
3-(1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91962916
3-(1-benzofuran-2-yl)-6-(1H-indol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135636418
3-(1-benzofuran-2-yl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 86206649
3-(1-benzofuran-2-yl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91962895

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-6-[(2,4-dibromo-6-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1-benzofuran-2-yl)-6-[(2,4-dibromo-6-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 91962944) is 3-(1-benzofuran-2-yl)-6-[(2,4-dibromo-6-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-6-[(2,4-dibromo-6-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1-benzofuran-2-yl)-6-[(2,4-dibromo-6-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cc(Br)cc(Br)c1OCc1nn2c(-c3cc4ccccc4o3)nnc2s1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-6-[(2,4-dibromo-6-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MWGVRJGPSZUTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Br2N4O2S/c1-10-6-12(20)8-13(21)17(10)26-9-16-24-25-18(22-23-19(25)28-16)15-7-11-4-2-3-5-14(11)27-15/h2-8H,9H2,1H3.
What are the key properties of 3-(1-benzofuran-2-yl)-6-[(2,4-dibromo-6-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1-benzofuran-2-yl)-6-[(2,4-dibromo-6-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 520.21 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-6-[(2,4-dibromo-6-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 91962944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).