4-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazol-3-one

C30H28Cl2F2N8O2 — CID 10122200

About 4-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazol-3-one

4-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazol-3-one (PubChem CID 10122200) has the molecular formula C30H28Cl2F2N8O2 and a molecular weight of 641.51 g/mol. Its IUPAC name is 4-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazol-3-one
• PubChem CID: 10122200
• Molecular Formula: C30H28Cl2F2N8O2
• Molecular Weight: 641.51 g/mol
• Exact Mass: 640.17
• IUPAC Name: 4-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazol-3-one
• SMILES: C[C@H](n1ncn(-c2ccc(N3CCN(c4ccc(Cl)cc4Cl)CC3)cc2)c1=O)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C30H28Cl2F2N8O2/c1-20(30(44,16-40-18-35-17-36-40)25-8-3-22(33)15-27(25)34)42-29(43)41(19-37-42)24-6-4-23(5-7-24)38-10-12-39(13-11-38)28-9-2-21(31)14-26(28)32/h2-9,14-15,17-20,44H,10-13,16H2,1H3/t20-,30-/m0/s1
• InChIKey: UVSRWZKHBXNZQY-WRGVRERRSA-N
• XLogP: 4.69
• TPSA: 97.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.51
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazol-3-one (CID 10122200) is 4-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazol-3-one?

The canonical SMILES for 4-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazol-3-one is C[C@H](n1ncn(-c2ccc(N3CCN(c4ccc(Cl)cc4Cl)CC3)cc2)c1=O)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 4-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazol-3-one?

The InChIKey is UVSRWZKHBXNZQY-WRGVRERRSA-N. The full InChI is InChI=1S/C30H28Cl2F2N8O2/c1-20(30(44,16-40-18-35-17-36-40)25-8-3-22(33)15-27(25)34)42-29(43)41(19-37-42)24-6-4-23(5-7-24)38-10-12-39(13-11-38)28-9-2-21(31)14-26(28)32/h2-9,14-15,17-20,44H,10-13,16H2,1H3/t20-,30-/m0/s1.

What are the key properties of 4-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazol-3-one?

4-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazol-3-one has a molecular weight of 641.51 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 10122200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).