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

C15H11BrN4O2S — CID 6493877

IUPAC6-[(4-bromophenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1occc1-c1nnc2sc(COc3ccc(Br)cc3)nn12
InChIInChI=1S/C15H11BrN4O2S/c1-9-12(6-7-21-9)14-17-18-15-20(14)19-13(23-15)8-22-11-4-2-10(16)3-5-11/h2-7H,8H2,1H3
InChIKeyJWNWBGFGAMNGAG-UHFFFAOYSA-N
MW391.25 g/mol
LogP4.10
Rot. Bonds4

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

6-[(4-bromophenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 6493877) has the molecular formula C15H11BrN4O2S and a molecular weight of 391.25 g/mol. Its IUPAC name is 6-[(4-bromophenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(4-bromophenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID6493877
Molecular FormulaC15H11BrN4O2S
Molecular Weight391.25 g/mol
Exact Mass389.98
IUPAC Name6-[(4-bromophenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1occc1-c1nnc2sc(COc3ccc(Br)cc3)nn12
InChIInChI=1S/C15H11BrN4O2S/c1-9-12(6-7-21-9)14-17-18-15-20(14)19-13(23-15)8-22-11-4-2-10(16)3-5-11/h2-7H,8H2,1H3
InChIKeyJWNWBGFGAMNGAG-UHFFFAOYSA-N
XLogP4.10
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-Benzyl-6-(5-bromofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 661566
6-(Furan-2-yl)-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662594
6-(3-Ethoxyphenyl)-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662842
3-(Furan-2-yl)-6-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663194
3-(Furan-2-yl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663270
(5Z)-5-(5-bromo-2-methoxybenzylidene)-2-(2-furyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one
CID 2144319
(5Z)-2-(2-bromophenyl)-5-(furan-2-ylmethylidene)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one
CID 5930881
3-(4-Bromophenyl)-6-(furan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 73347274
6-(Furan-3-yl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 73353352
3-(3-Bromophenyl)-6-(furan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 73356417
3-(3-Ethoxyphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662266
6-(Furan-2-yl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662529

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(4-bromophenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 6493877) is 6-[(4-bromophenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(4-bromophenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(4-bromophenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1occc1-c1nnc2sc(COc3ccc(Br)cc3)nn12.
What is the InChIKey of 6-[(4-bromophenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JWNWBGFGAMNGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4O2S/c1-9-12(6-7-21-9)14-17-18-15-20(14)19-13(23-15)8-22-11-4-2-10(16)3-5-11/h2-7H,8H2,1H3.
What are the key properties of 6-[(4-bromophenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(4-bromophenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 391.25 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 6493877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).