2-[5-(4-bromophenyl)-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole

C24H19BrCl2N6S2 — CID 45486125

About 2-[5-(4-bromophenyl)-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole

2-[5-(4-bromophenyl)-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole (PubChem CID 45486125) has the molecular formula C24H19BrCl2N6S2 and a molecular weight of 606.40 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-[5-(4-bromophenyl)-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole
• PubChem CID: 45486125
• Molecular Formula: C24H19BrCl2N6S2
• Molecular Weight: 606.40 g/mol
• Exact Mass: 603.97
• IUPAC Name: 2-[5-(4-bromophenyl)-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole
• SMILES: Cc1nnc(-c2c(-c3nnc(C(C)(C)C)s3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)s1
• InChI: InChI=1S/C24H19BrCl2N6S2/c1-12-28-29-21(34-12)18-19(22-30-31-23(35-22)24(2,3)4)32-33(17-10-9-15(26)11-16(17)27)20(18)13-5-7-14(25)8-6-13/h5-11H,1-4H3
• InChIKey: DXFNHZBQVUQFSM-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 69.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.40
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole?

The IUPAC name of 2-[5-(4-bromophenyl)-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole (CID 45486125) is 2-[5-(4-bromophenyl)-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole.

What is the SMILES notation for 2-[5-(4-bromophenyl)-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole?

The canonical SMILES for 2-[5-(4-bromophenyl)-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(-c2c(-c3nnc(C(C)(C)C)s3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)s1.

What is the InChIKey of 2-[5-(4-bromophenyl)-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole?

The InChIKey is DXFNHZBQVUQFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrCl2N6S2/c1-12-28-29-21(34-12)18-19(22-30-31-23(35-22)24(2,3)4)32-33(17-10-9-15(26)11-16(17)27)20(18)13-5-7-14(25)8-6-13/h5-11H,1-4H3.

What are the key properties of 2-[5-(4-bromophenyl)-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole?

2-[5-(4-bromophenyl)-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 606.40 g/mol, XLogP of 8.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-bromophenyl)-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 45486125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).