4-(4-chlorophenyl)-2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,2,4-triazol-3-one

C26H29ClF2N8O2 — CID 56930902

About 4-(4-chlorophenyl)-2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,2,4-triazol-3-one

4-(4-chlorophenyl)-2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,2,4-triazol-3-one (PubChem CID 56930902) has the molecular formula C26H29ClF2N8O2 and a molecular weight of 559.02 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,2,4-triazol-3-one
• PubChem CID: 56930902
• Molecular Formula: C26H29ClF2N8O2
• Molecular Weight: 559.02 g/mol
• Exact Mass: 558.21
• IUPAC Name: 4-(4-chlorophenyl)-2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,2,4-triazol-3-one
• SMILES: O=c1n(-c2ccc(Cl)cc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C26H29ClF2N8O2/c27-20-2-5-22(6-3-20)36-19-32-37(25(36)38)9-1-8-33-10-12-34(13-11-33)15-26(39,16-35-18-30-17-31-35)23-7-4-21(28)14-24(23)29/h2-7,14,17-19,39H,1,8-13,15-16H2
• InChIKey: AJCORYPXXYXRKE-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 97.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.02
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,2,4-triazol-3-one?

The IUPAC name of 4-(4-chlorophenyl)-2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,2,4-triazol-3-one (CID 56930902) is 4-(4-chlorophenyl)-2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 4-(4-chlorophenyl)-2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,2,4-triazol-3-one?

The canonical SMILES for 4-(4-chlorophenyl)-2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,2,4-triazol-3-one is O=c1n(-c2ccc(Cl)cc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1.

What is the InChIKey of 4-(4-chlorophenyl)-2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,2,4-triazol-3-one?

The InChIKey is AJCORYPXXYXRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N8O2/c27-20-2-5-22(6-3-20)36-19-32-37(25(36)38)9-1-8-33-10-12-34(13-11-33)15-26(39,16-35-18-30-17-31-35)23-7-4-21(28)14-24(23)29/h2-7,14,17-19,39H,1,8-13,15-16H2.

What are the key properties of 4-(4-chlorophenyl)-2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,2,4-triazol-3-one?

4-(4-chlorophenyl)-2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,2,4-triazol-3-one has a molecular weight of 559.02 g/mol, XLogP of 2.15, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 56930902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).