4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazole-3-thione

C30H29ClF2N8OS — CID 10282649

About 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazole-3-thione

4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazole-3-thione (PubChem CID 10282649) has the molecular formula C30H29ClF2N8OS and a molecular weight of 623.13 g/mol. Its IUPAC name is 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazole-3-thione
• PubChem CID: 10282649
• Molecular Formula: C30H29ClF2N8OS
• Molecular Weight: 623.13 g/mol
• Exact Mass: 622.18
• IUPAC Name: 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazole-3-thione
• SMILES: CC(n1ncn(-c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)cc2)c1=S)C(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C30H29ClF2N8OS/c1-21(30(42,17-39-19-34-18-35-39)27-11-4-23(32)16-28(27)33)41-29(43)40(20-36-41)26-9-7-25(8-10-26)38-14-12-37(13-15-38)24-5-2-22(31)3-6-24/h2-11,16,18-21,42H,12-15,17H2,1H3
• InChIKey: NUDBRIGYRALUSW-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 80.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.13
LogP ≤ 5	5.40
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazole-3-thione (CID 10282649) is 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazole-3-thione.

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

The canonical SMILES for 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazole-3-thione is CC(n1ncn(-c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)cc2)c1=S)C(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazole-3-thione?

The InChIKey is NUDBRIGYRALUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N8OS/c1-21(30(42,17-39-19-34-18-35-39)27-11-4-23(32)16-28(27)33)41-29(43)40(20-36-41)26-9-7-25(8-10-26)38-14-12-37(13-15-38)24-5-2-22(31)3-6-24/h2-11,16,18-21,42H,12-15,17H2,1H3.

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

4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazole-3-thione has a molecular weight of 623.13 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 10282649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).