6-[(2-chlorophenoxy)methyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H13ClN4O2S — CID 4897427

IUPAC6-[(2-chlorophenoxy)methyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3sc(COc4ccccc4Cl)nn23)cc1
InChIInChI=1S/C17H13ClN4O2S/c1-23-12-8-6-11(7-9-12)16-19-20-17-22(16)21-15(25-17)10-24-14-5-3-2-4-13(14)18/h2-9H,10H2,1H3
InChIKeyGQKIWBCRPLDFMF-UHFFFAOYSA-N
MW372.84 g/mol
LogP4.09
Rot. Bonds5

About 6-[(2-chlorophenoxy)methyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(2-chlorophenoxy)methyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 4897427) has the molecular formula C17H13ClN4O2S and a molecular weight of 372.84 g/mol. Its IUPAC name is 6-[(2-chlorophenoxy)methyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(2-chlorophenoxy)methyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID4897427
Molecular FormulaC17H13ClN4O2S
Molecular Weight372.84 g/mol
Exact Mass372.04
IUPAC Name6-[(2-chlorophenoxy)methyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3sc(COc4ccccc4Cl)nn23)cc1
InChIInChI=1S/C17H13ClN4O2S/c1-23-12-8-6-11(7-9-12)16-19-20-17-22(16)21-15(25-17)10-24-14-5-3-2-4-13(14)18/h2-9H,10H2,1H3
InChIKeyGQKIWBCRPLDFMF-UHFFFAOYSA-N
XLogP4.09
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.84
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[(2-chlorophenoxy)methyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

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Related Compounds

6-[(2-chlorophenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7313671
6-[(2-chlorophenoxy)methyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7313653
3-(4-tert-butylphenyl)-6-[(2-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 22332332
3-(4-chlorophenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163895
3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4895078
6-[(2-chlorophenoxy)methyl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4895175
6-(chloromethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 176898539
6-[(4-fluorophenoxy)methyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850660
N,N-dimethyl-4-[6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline
CID 11840621
3-(4-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7313651
[2-[(2-chlorophenoxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methanol
CID 94961578
6-[(3-methoxyphenoxy)methyl]-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 53497685

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenoxy)methyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(2-chlorophenoxy)methyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 4897427) is 6-[(2-chlorophenoxy)methyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(2-chlorophenoxy)methyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(2-chlorophenoxy)methyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nnc3sc(COc4ccccc4Cl)nn23)cc1.
What is the InChIKey of 6-[(2-chlorophenoxy)methyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is GQKIWBCRPLDFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2S/c1-23-12-8-6-11(7-9-12)16-19-20-17-22(16)21-15(25-17)10-24-14-5-3-2-4-13(14)18/h2-9H,10H2,1H3.
What are the key properties of 6-[(2-chlorophenoxy)methyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(2-chlorophenoxy)methyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 372.84 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenoxy)methyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 4897427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).