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

C17H13ClN4OS — CID 7313671

IUPAC6-[(2-chlorophenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nnc3sc(COc4ccccc4Cl)nn23)cc1
InChIInChI=1S/C17H13ClN4OS/c1-11-6-8-12(9-7-11)16-19-20-17-22(16)21-15(24-17)10-23-14-5-3-2-4-13(14)18/h2-9H,10H2,1H3
InChIKeySFLMXCMZLSNZDY-UHFFFAOYSA-N
MW356.84 g/mol
LogP4.39
Rot. Bonds4

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

6-[(2-chlorophenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 7313671) has the molecular formula C17H13ClN4OS and a molecular weight of 356.84 g/mol. Its IUPAC name is 6-[(2-chlorophenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(2-chlorophenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID7313671
Molecular FormulaC17H13ClN4OS
Molecular Weight356.84 g/mol
Exact Mass356.05
IUPAC Name6-[(2-chlorophenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nnc3sc(COc4ccccc4Cl)nn23)cc1
InChIInChI=1S/C17H13ClN4OS/c1-11-6-8-12(9-7-11)16-19-20-17-22(16)21-15(24-17)10-23-14-5-3-2-4-13(14)18/h2-9H,10H2,1H3
InChIKeySFLMXCMZLSNZDY-UHFFFAOYSA-N
XLogP4.39
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(2-chlorophenoxy)methyl]-3-(4-methylphenyl)-[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-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
6-[(2-chlorophenoxy)methyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4897427
3-(4-chlorophenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163895
6-[(2-chlorophenoxy)methyl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4895175
3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4895078
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
6-[(2-methylphenoxy)methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493905
[2-[(2-chlorophenoxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methanol
CID 94961578
6-[(4-fluorophenoxy)methyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850660
3-(3,4-dimethoxyphenyl)-6-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493825

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(2-chlorophenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 7313671) is 6-[(2-chlorophenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(2-chlorophenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(2-chlorophenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(-c2nnc3sc(COc4ccccc4Cl)nn23)cc1.
What is the InChIKey of 6-[(2-chlorophenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is SFLMXCMZLSNZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4OS/c1-11-6-8-12(9-7-11)16-19-20-17-22(16)21-15(24-17)10-23-14-5-3-2-4-13(14)18/h2-9H,10H2,1H3.
What are the key properties of 6-[(2-chlorophenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(2-chlorophenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 356.84 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 7313671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).