N-[(1R)-1-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide

C22H24IN5O2S — CID 126135567

About N-[(1R)-1-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide

N-[(1R)-1-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (PubChem CID 126135567) has the molecular formula C22H24IN5O2S and a molecular weight of 549.44 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
• PubChem CID: 126135567
• Molecular Formula: C22H24IN5O2S
• Molecular Weight: 549.44 g/mol
• Exact Mass: 549.07
• IUPAC Name: N-[(1R)-1-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(I)cc3C)n2C)c1
• InChI: InChI=1S/C22H24IN5O2S/c1-13-6-5-7-16(10-13)21(30)24-15(3)20-26-27-22(28(20)4)31-12-19(29)25-18-9-8-17(23)11-14(18)2/h5-11,15H,12H2,1-4H3,(H,24,30)(H,25,29)/t15-/m1/s1
• InChIKey: RJQZEMAWLUKUIY-OAHLLOKOSA-N
• XLogP: 4.26
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.44
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (CID 126135567) is N-[(1R)-1-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide.

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

The canonical SMILES for N-[(1R)-1-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(I)cc3C)n2C)c1.

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

The InChIKey is RJQZEMAWLUKUIY-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24IN5O2S/c1-13-6-5-7-16(10-13)21(30)24-15(3)20-26-27-22(28(20)4)31-12-19(29)25-18-9-8-17(23)11-14(18)2/h5-11,15H,12H2,1-4H3,(H,24,30)(H,25,29)/t15-/m1/s1.

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

N-[(1R)-1-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide has a molecular weight of 549.44 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is sourced from PubChem (CID 126135567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).