3-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]pentan-2-ol

C36H42F2N8O3S — CID 91190733

About 3-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]pentan-2-ol

3-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]pentan-2-ol (PubChem CID 91190733) has the molecular formula C36H42F2N8O3S and a molecular weight of 704.85 g/mol. Its IUPAC name is 3-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]pentan-2-ol.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]pentan-2-ol
• PubChem CID: 91190733
• Molecular Formula: C36H42F2N8O3S
• Molecular Weight: 704.85 g/mol
• Exact Mass: 704.31
• IUPAC Name: 3-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]pentan-2-ol
• SMILES: CCC(C(C)O)N1CN(c2ccc(N3CCN(c4ccc(SCC5OCC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C=N1
• InChI: InChI=1S/C36H42F2N8O3S/c1-3-34(26(2)47)46-25-44(24-41-46)30-7-5-28(6-8-30)42-14-16-43(17-15-42)29-9-11-31(12-10-29)50-19-35-48-21-36(49-35,20-45-23-39-22-40-45)32-13-4-27(37)18-33(32)38/h4-13,18,22-24,26,34-35,47H,3,14-17,19-21,25H2,1-2H3
• InChIKey: JVKSHGAGQVCODH-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 94.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.85
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]pentan-2-ol?

The IUPAC name of 3-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]pentan-2-ol (CID 91190733) is 3-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]pentan-2-ol.

What is the SMILES notation for 3-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]pentan-2-ol?

The canonical SMILES for 3-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]pentan-2-ol is CCC(C(C)O)N1CN(c2ccc(N3CCN(c4ccc(SCC5OCC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C=N1.

What is the InChIKey of 3-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]pentan-2-ol?

The InChIKey is JVKSHGAGQVCODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F2N8O3S/c1-3-34(26(2)47)46-25-44(24-41-46)30-7-5-28(6-8-30)42-14-16-43(17-15-42)29-9-11-31(12-10-29)50-19-35-48-21-36(49-35,20-45-23-39-22-40-45)32-13-4-27(37)18-33(32)38/h4-13,18,22-24,26,34-35,47H,3,14-17,19-21,25H2,1-2H3.

What are the key properties of 3-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]pentan-2-ol?

3-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]pentan-2-ol has a molecular weight of 704.85 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]pentan-2-ol is sourced from PubChem (CID 91190733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).