2-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]propanenitrile

C34H33F2N9O3S — CID 46183520

About 2-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]propanenitrile

2-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]propanenitrile (PubChem CID 46183520) has the molecular formula C34H33F2N9O3S and a molecular weight of 685.76 g/mol. Its IUPAC name is 2-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]propanenitrile
• PubChem CID: 46183520
• Molecular Formula: C34H33F2N9O3S
• Molecular Weight: 685.76 g/mol
• Exact Mass: 685.24
• IUPAC Name: 2-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]propanenitrile
• SMILES: CC(C#N)n1ncn(-c2ccc(N3CCN(c4ccc(CSC5OCC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C34H33F2N9O3S/c1-24(17-37)45-32(46)44(23-40-45)29-9-7-28(8-10-29)42-14-12-41(13-15-42)27-5-2-25(3-6-27)18-49-33-47-20-34(48-33,19-43-22-38-21-39-43)30-11-4-26(35)16-31(30)36/h2-11,16,21-24,33H,12-15,18-20H2,1H3
• InChIKey: RKXJPDPQCWJIRC-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 119.26 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.76
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]propanenitrile?

The IUPAC name of 2-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]propanenitrile (CID 46183520) is 2-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]propanenitrile.

What is the SMILES notation for 2-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]propanenitrile?

The canonical SMILES for 2-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]propanenitrile is CC(C#N)n1ncn(-c2ccc(N3CCN(c4ccc(CSC5OCC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 2-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]propanenitrile?

The InChIKey is RKXJPDPQCWJIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N9O3S/c1-24(17-37)45-32(46)44(23-40-45)29-9-7-28(8-10-29)42-14-12-41(13-15-42)27-5-2-25(3-6-27)18-49-33-47-20-34(48-33,19-43-22-38-21-39-43)30-11-4-26(35)16-31(30)36/h2-11,16,21-24,33H,12-15,18-20H2,1H3.

What are the key properties of 2-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]propanenitrile?

2-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]propanenitrile has a molecular weight of 685.76 g/mol, XLogP of 4.47, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]sulfanylmethyl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]propanenitrile is sourced from PubChem (CID 46183520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).