N-[[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

C24H28IN5O3S — CID 126356742

About N-[[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

N-[[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 126356742) has the molecular formula C24H28IN5O3S and a molecular weight of 593.49 g/mol. Its IUPAC name is N-[[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
• PubChem CID: 126356742
• Molecular Formula: C24H28IN5O3S
• Molecular Weight: 593.49 g/mol
• Exact Mass: 593.10
• IUPAC Name: N-[[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
• SMILES: CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(I)cc1C(C)C
• InChI: InChI=1S/C24H28IN5O3S/c1-5-30-21(13-26-23(32)16-6-9-18(33-4)10-7-16)28-29-24(30)34-14-22(31)27-20-11-8-17(25)12-19(20)15(2)3/h6-12,15H,5,13-14H2,1-4H3,(H,26,32)(H,27,31)
• InChIKey: WTIPUKWOWMZILQ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.49
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?

The IUPAC name of N-[[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 126356742) is N-[[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

What is the SMILES notation for N-[[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?

The canonical SMILES for N-[[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(I)cc1C(C)C.

What is the InChIKey of N-[[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?

The InChIKey is WTIPUKWOWMZILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28IN5O3S/c1-5-30-21(13-26-23(32)16-6-9-18(33-4)10-7-16)28-29-24(30)34-14-22(31)27-20-11-8-17(25)12-19(20)15(2)3/h6-12,15H,5,13-14H2,1-4H3,(H,26,32)(H,27,31).

What are the key properties of N-[[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?

N-[[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 593.49 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 126356742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).