7-(2,5-dichlorophenyl)-2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C26H28Cl2N6O2S — CID 46092948

About 7-(2,5-dichlorophenyl)-2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

7-(2,5-dichlorophenyl)-2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46092948) has the molecular formula C26H28Cl2N6O2S and a molecular weight of 559.52 g/mol. Its IUPAC name is 7-(2,5-dichlorophenyl)-2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 7-(2,5-dichlorophenyl)-2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 46092948
• Molecular Formula: C26H28Cl2N6O2S
• Molecular Weight: 559.52 g/mol
• Exact Mass: 558.14
• IUPAC Name: 7-(2,5-dichlorophenyl)-2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: CCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3nc4nccc(-c5cc(Cl)ccc5Cl)n4n3)CC2)cc1
• InChI: InChI=1S/C26H28Cl2N6O2S/c1-4-26(2,3)18-5-8-20(9-6-18)37(35,36)33-15-13-32(14-16-33)25-30-24-29-12-11-23(34(24)31-25)21-17-19(27)7-10-22(21)28/h5-12,17H,4,13-16H2,1-3H3
• InChIKey: OBKWLMSJVPWURP-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 83.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dichlorophenyl)-2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of 7-(2,5-dichlorophenyl)-2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46092948) is 7-(2,5-dichlorophenyl)-2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for 7-(2,5-dichlorophenyl)-2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for 7-(2,5-dichlorophenyl)-2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is CCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3nc4nccc(-c5cc(Cl)ccc5Cl)n4n3)CC2)cc1.

What is the InChIKey of 7-(2,5-dichlorophenyl)-2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is OBKWLMSJVPWURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N6O2S/c1-4-26(2,3)18-5-8-20(9-6-18)37(35,36)33-15-13-32(14-16-33)25-30-24-29-12-11-23(34(24)31-25)21-17-19(27)7-10-22(21)28/h5-12,17H,4,13-16H2,1-3H3.

What are the key properties of 7-(2,5-dichlorophenyl)-2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?

7-(2,5-dichlorophenyl)-2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 559.52 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,5-dichlorophenyl)-2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46092948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).