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

C16H11ClN4S — CID 11840504

IUPAC3-(3-chlorophenyl)-6-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cccc(-c2nn3c(-c4cccc(Cl)c4)nnc3s2)c1
InChIInChI=1S/C16H11ClN4S/c1-10-4-2-6-12(8-10)15-20-21-14(18-19-16(21)22-15)11-5-3-7-13(17)9-11/h2-9H,1H3
InChIKeyWOYNNWBKBINMTG-UHFFFAOYSA-N
MW326.81 g/mol
LogP4.48
Rot. Bonds2

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

3-(3-chlorophenyl)-6-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 11840504) has the molecular formula C16H11ClN4S and a molecular weight of 326.81 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-6-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-6-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID11840504
Molecular FormulaC16H11ClN4S
Molecular Weight326.81 g/mol
Exact Mass326.04
IUPAC Name3-(3-chlorophenyl)-6-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cccc(-c2nn3c(-c4cccc(Cl)c4)nnc3s2)c1
InChIInChI=1S/C16H11ClN4S/c1-10-4-2-6-12(8-10)15-20-21-14(18-19-16(21)22-15)11-5-3-7-13(17)9-11/h2-9H,1H3
InChIKeyWOYNNWBKBINMTG-UHFFFAOYSA-N
XLogP4.48
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chlorophenyl)-6-[4-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11577531
6-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3333072
3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1235396
3-(3-chlorophenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 933617
6-(1-benzofuran-2-yl)-3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2227858
6-(3-methylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850279
6-(3-chlorophenyl)-3-(ethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135638108
6-(3,5-dichlorophenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45491583
6-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91675226
6-(2,4-dichlorophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 929606
propan-2-yl 6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate
CID 50896059
6-(4-chlorophenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 935976

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-6-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3-chlorophenyl)-6-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 11840504) is 3-(3-chlorophenyl)-6-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3-chlorophenyl)-6-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3-chlorophenyl)-6-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cccc(-c2nn3c(-c4cccc(Cl)c4)nnc3s2)c1.
What is the InChIKey of 3-(3-chlorophenyl)-6-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WOYNNWBKBINMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4S/c1-10-4-2-6-12(8-10)15-20-21-14(18-19-16(21)22-15)11-5-3-7-13(17)9-11/h2-9H,1H3.
What are the key properties of 3-(3-chlorophenyl)-6-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3-chlorophenyl)-6-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 326.81 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-6-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 11840504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).