N-(4-cyclopentyl-2,6-difluorophenyl)-2-[[4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide

C23H24F2N6O3S — CID 170761176

About N-(4-cyclopentyl-2,6-difluorophenyl)-2-[[4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide

N-(4-cyclopentyl-2,6-difluorophenyl)-2-[[4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide (PubChem CID 170761176) has the molecular formula C23H24F2N6O3S and a molecular weight of 502.55 g/mol. Its IUPAC name is N-(4-cyclopentyl-2,6-difluorophenyl)-2-[[4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-(4-cyclopentyl-2,6-difluorophenyl)-2-[[4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide
• PubChem CID: 170761176
• Molecular Formula: C23H24F2N6O3S
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.16
• IUPAC Name: N-(4-cyclopentyl-2,6-difluorophenyl)-2-[[4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide
• SMILES: CNCCn1cnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1c(F)cc(C2CCCC2)cc1F
• InChI: InChI=1S/C23H24F2N6O3S/c1-26-8-9-30-13-27-29-23(30)35-20-7-6-16(31(33)34)12-17(20)22(32)28-21-18(24)10-15(11-19(21)25)14-4-2-3-5-14/h6-7,10-14,26H,2-5,8-9H2,1H3,(H,28,32)
• InChIKey: ZDLVCFGGHUXEBF-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopentyl-2,6-difluorophenyl)-2-[[4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide?

The IUPAC name of N-(4-cyclopentyl-2,6-difluorophenyl)-2-[[4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide (CID 170761176) is N-(4-cyclopentyl-2,6-difluorophenyl)-2-[[4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide.

What is the SMILES notation for N-(4-cyclopentyl-2,6-difluorophenyl)-2-[[4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide?

The canonical SMILES for N-(4-cyclopentyl-2,6-difluorophenyl)-2-[[4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide is CNCCn1cnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1c(F)cc(C2CCCC2)cc1F.

What is the InChIKey of N-(4-cyclopentyl-2,6-difluorophenyl)-2-[[4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide?

The InChIKey is ZDLVCFGGHUXEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O3S/c1-26-8-9-30-13-27-29-23(30)35-20-7-6-16(31(33)34)12-17(20)22(32)28-21-18(24)10-15(11-19(21)25)14-4-2-3-5-14/h6-7,10-14,26H,2-5,8-9H2,1H3,(H,28,32).

What are the key properties of N-(4-cyclopentyl-2,6-difluorophenyl)-2-[[4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide?

N-(4-cyclopentyl-2,6-difluorophenyl)-2-[[4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide has a molecular weight of 502.55 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyclopentyl-2,6-difluorophenyl)-2-[[4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide is sourced from PubChem (CID 170761176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).