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

C25H20N6S — CID 46890746

IUPAC6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(C)n(-c2ccc(-c3nn4c(Cc5cccc6ccccc56)nnc4s3)cc2)n1
InChIInChI=1S/C25H20N6S/c1-16-14-17(2)30(28-16)21-12-10-19(11-13-21)24-29-31-23(26-27-25(31)32-24)15-20-8-5-7-18-6-3-4-9-22(18)20/h3-14H,15H2,1-2H3
InChIKeyRFBDRNPIHGLWOT-UHFFFAOYSA-N
MW436.54 g/mol
LogP5.40
Rot. Bonds4

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

6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 46890746) has the molecular formula C25H20N6S and a molecular weight of 436.54 g/mol. Its IUPAC name is 6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID46890746
Molecular FormulaC25H20N6S
Molecular Weight436.54 g/mol
Exact Mass436.15
IUPAC Name6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(C)n(-c2ccc(-c3nn4c(Cc5cccc6ccccc56)nnc4s3)cc2)n1
InChIInChI=1S/C25H20N6S/c1-16-14-17(2)30(28-16)21-12-10-19(11-13-21)24-29-31-23(26-27-25(31)32-24)15-20-8-5-7-18-6-3-4-9-22(18)20/h3-14H,15H2,1-2H3
InChIKeyRFBDRNPIHGLWOT-UHFFFAOYSA-N
XLogP5.40
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.54
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 46890746) is 6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(naphthalen-1-ylmethyl)-[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-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cc(C)n(-c2ccc(-c3nn4c(Cc5cccc6ccccc56)nnc4s3)cc2)n1.
What is the InChIKey of 6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is RFBDRNPIHGLWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6S/c1-16-14-17(2)30(28-16)21-12-10-19(11-13-21)24-29-31-23(26-27-25(31)32-24)15-20-8-5-7-18-6-3-4-9-22(18)20/h3-14H,15H2,1-2H3.
What are the key properties of 6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 436.54 g/mol, XLogP of 5.40, 4 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-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 46890746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).