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

C20H16N6S — CID 46890745

IUPAC6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(C)n(-c2ccc(-c3nn4c(-c5ccccc5)nnc4s3)cc2)n1
InChIInChI=1S/C20H16N6S/c1-13-12-14(2)25(23-13)17-10-8-16(9-11-17)19-24-26-18(21-22-20(26)27-19)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyUMFVGJHAPDNTOX-UHFFFAOYSA-N
MW372.46 g/mol
LogP4.32
Rot. Bonds3

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

6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 46890745) has the molecular formula C20H16N6S and a molecular weight of 372.46 g/mol. Its IUPAC name is 6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID46890745
Molecular FormulaC20H16N6S
Molecular Weight372.46 g/mol
Exact Mass372.12
IUPAC Name6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(C)n(-c2ccc(-c3nn4c(-c5ccccc5)nnc4s3)cc2)n1
InChIInChI=1S/C20H16N6S/c1-13-12-14(2)25(23-13)17-10-8-16(9-11-17)19-24-26-18(21-22-20(26)27-19)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyUMFVGJHAPDNTOX-UHFFFAOYSA-N
XLogP4.32
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 46890745) is 6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cc(C)n(-c2ccc(-c3nn4c(-c5ccccc5)nnc4s3)cc2)n1.
What is the InChIKey of 6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is UMFVGJHAPDNTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6S/c1-13-12-14(2)25(23-13)17-10-8-16(9-11-17)19-24-26-18(21-22-20(26)27-19)15-6-4-3-5-7-15/h3-12H,1-2H3.
What are the key properties of 6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 372.46 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 46890745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).