3-(2-chlorophenyl)-6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C20H15ClN6S — CID 46890794

IUPAC3-(2-chlorophenyl)-6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(C)n(-c2ccc(-c3nn4c(-c5ccccc5Cl)nnc4s3)cc2)n1
InChIInChI=1S/C20H15ClN6S/c1-12-11-13(2)26(24-12)15-9-7-14(8-10-15)19-25-27-18(22-23-20(27)28-19)16-5-3-4-6-17(16)21/h3-11H,1-2H3
InChIKeyUFABVFZXKPHPKZ-UHFFFAOYSA-N
MW406.90 g/mol
LogP4.98
Rot. Bonds3

About 3-(2-chlorophenyl)-6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(2-chlorophenyl)-6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 46890794) has the molecular formula C20H15ClN6S and a molecular weight of 406.90 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID46890794
Molecular FormulaC20H15ClN6S
Molecular Weight406.90 g/mol
Exact Mass406.08
IUPAC Name3-(2-chlorophenyl)-6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(C)n(-c2ccc(-c3nn4c(-c5ccccc5Cl)nnc4s3)cc2)n1
InChIInChI=1S/C20H15ClN6S/c1-12-11-13(2)26(24-12)15-9-7-14(8-10-15)19-25-27-18(22-23-20(27)28-19)16-5-3-4-6-17(16)21/h3-11H,1-2H3
InChIKeyUFABVFZXKPHPKZ-UHFFFAOYSA-N
XLogP4.98
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-chlorophenyl)-6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 46890794) is 3-(2-chlorophenyl)-6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-chlorophenyl)-6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-chlorophenyl)-6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cc(C)n(-c2ccc(-c3nn4c(-c5ccccc5Cl)nnc4s3)cc2)n1.
What is the InChIKey of 3-(2-chlorophenyl)-6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is UFABVFZXKPHPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN6S/c1-12-11-13(2)26(24-12)15-9-7-14(8-10-15)19-25-27-18(22-23-20(27)28-19)16-5-3-4-6-17(16)21/h3-11H,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-chlorophenyl)-6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 406.90 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 46890794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).