[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-benzyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-1-yl]-2-methylpropan-2-yl] 1-[[3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]methyl]-5-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-4-carboxylate

C61H55F2N15O5S3+2 — CID 123138273

About [1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-benzyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-1-yl]-2-methylpropan-2-yl] 1-[[3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]methyl]-5-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-4-carboxylate

[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-benzyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-1-yl]-2-methylpropan-2-yl] 1-[[3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]methyl]-5-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-4-carboxylate (PubChem CID 123138273) has the molecular formula C61H55F2N15O5S3+2 and a molecular weight of 1212.41 g/mol. Its IUPAC name is [1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-benzyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-1-yl]-2-methylpropan-2-yl] 1-[[3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]methyl]-5-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-4-carboxylate.

Molecular Properties

• Compound Name: [1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-benzyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-1-yl]-2-methylpropan-2-yl] 1-[[3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]methyl]-5-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-4-carboxylate
• PubChem CID: 123138273
• Molecular Formula: C61H55F2N15O5S3+2
• Molecular Weight: 1212.41 g/mol
• Exact Mass: 1211.36
• IUPAC Name: [1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-benzyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-1-yl]-2-methylpropan-2-yl] 1-[[3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]methyl]-5-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-4-carboxylate
• SMILES: CN(C(=O)C(F)(F)Sc1nnc(-c2ccncc2)n1C[n+]1nc(-c2ccncc2)n(C(=O)OC(C)(C)C[n+]2nc(-c3ccncc3)n(Cc3ccccc3)c2SCC(=O)Nc2ccccc2)c1SC1(C(=O)Nc2ccccc2)CC1)c1ccccc1
• InChI: InChI=1S/C61H53F2N15O5S3/c1-59(2,40-76-56(84-39-49(79)67-46-18-10-5-11-19-46)74(38-42-16-8-4-9-17-42)51(71-76)44-26-34-65-35-27-44)83-58(82)78-52(45-28-36-66-37-29-45)72-77(57(78)86-60(30-31-60)53(80)68-47-20-12-6-13-21-47)41-75-50(43-24-32-64-33-25-43)69-70-55(75)85-61(62,63)54(81)73(3)48-22-14-7-15-23-48/h4-29,32-37H,30-31,38-41H2,1-3H3/p+2
• InChIKey: SPSHABLZQWOLFK-UHFFFAOYSA-P
• XLogP: 9.79
• TPSA: 217.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.41
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-benzyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-1-yl]-2-methylpropan-2-yl] 1-[[3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]methyl]-5-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-4-carboxylate?

The IUPAC name of [1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-benzyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-1-yl]-2-methylpropan-2-yl] 1-[[3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]methyl]-5-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-4-carboxylate (CID 123138273) is [1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-benzyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-1-yl]-2-methylpropan-2-yl] 1-[[3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]methyl]-5-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-4-carboxylate.

What is the SMILES notation for [1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-benzyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-1-yl]-2-methylpropan-2-yl] 1-[[3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]methyl]-5-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-4-carboxylate?

The canonical SMILES for [1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-benzyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-1-yl]-2-methylpropan-2-yl] 1-[[3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]methyl]-5-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-4-carboxylate is CN(C(=O)C(F)(F)Sc1nnc(-c2ccncc2)n1C[n+]1nc(-c2ccncc2)n(C(=O)OC(C)(C)C[n+]2nc(-c3ccncc3)n(Cc3ccccc3)c2SCC(=O)Nc2ccccc2)c1SC1(C(=O)Nc2ccccc2)CC1)c1ccccc1.

What is the InChIKey of [1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-benzyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-1-yl]-2-methylpropan-2-yl] 1-[[3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]methyl]-5-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-4-carboxylate?

The InChIKey is SPSHABLZQWOLFK-UHFFFAOYSA-P. The full InChI is InChI=1S/C61H53F2N15O5S3/c1-59(2,40-76-56(84-39-49(79)67-46-18-10-5-11-19-46)74(38-42-16-8-4-9-17-42)51(71-76)44-26-34-65-35-27-44)83-58(82)78-52(45-28-36-66-37-29-45)72-77(57(78)86-60(30-31-60)53(80)68-47-20-12-6-13-21-47)41-75-50(43-24-32-64-33-25-43)69-70-55(75)85-61(62,63)54(81)73(3)48-22-14-7-15-23-48/h4-29,32-37H,30-31,38-41H2,1-3H3/p+2.

What are the key properties of [1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-benzyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-1-yl]-2-methylpropan-2-yl] 1-[[3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]methyl]-5-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-4-carboxylate?

[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-benzyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-1-yl]-2-methylpropan-2-yl] 1-[[3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]methyl]-5-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-4-carboxylate has a molecular weight of 1212.41 g/mol, XLogP of 9.79, 22 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-benzyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-1-yl]-2-methylpropan-2-yl] 1-[[3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]methyl]-5-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-ium-4-carboxylate is sourced from PubChem (CID 123138273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).