4-chloro-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide;hydrochloride

C23H18Cl3N5O2S — CID 146052264

About 4-chloro-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide;hydrochloride

4-chloro-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide;hydrochloride (PubChem CID 146052264) has the molecular formula C23H18Cl3N5O2S and a molecular weight of 534.86 g/mol. Its IUPAC name is 4-chloro-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: 4-chloro-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide;hydrochloride
• PubChem CID: 146052264
• Molecular Formula: C23H18Cl3N5O2S
• Molecular Weight: 534.86 g/mol
• Exact Mass: 533.02
• IUPAC Name: 4-chloro-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide;hydrochloride
• SMILES: Cl.O=S(=O)(Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccccc1)N2)c1ccc(Cl)cc1
• InChI: InChI=1S/C23H17Cl2N5O2S.ClH/c24-17-8-6-16(7-9-17)21-14-20(15-4-2-1-3-5-15)26-23-27-22(28-30(21)23)29-33(31,32)19-12-10-18(25)11-13-19;/h1-14,21H,(H2,26,27,28,29);1H
• InChIKey: ZDFLGRJBCLVZOD-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.86
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide;hydrochloride?

The IUPAC name of 4-chloro-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide;hydrochloride (CID 146052264) is 4-chloro-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide;hydrochloride.

What is the SMILES notation for 4-chloro-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide;hydrochloride?

The canonical SMILES for 4-chloro-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide;hydrochloride is Cl.O=S(=O)(Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccccc1)N2)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide;hydrochloride?

The InChIKey is ZDFLGRJBCLVZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N5O2S.ClH/c24-17-8-6-16(7-9-17)21-14-20(15-4-2-1-3-5-15)26-23-27-22(28-30(21)23)29-33(31,32)19-12-10-18(25)11-13-19;/h1-14,21H,(H2,26,27,28,29);1H.

What are the key properties of 4-chloro-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide;hydrochloride?

4-chloro-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide;hydrochloride has a molecular weight of 534.86 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 146052264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).