N-[2-[5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide

C21H21IN4O3S — CID 4617123

About N-[2-[5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide

N-[2-[5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 4617123) has the molecular formula C21H21IN4O3S and a molecular weight of 536.40 g/mol. Its IUPAC name is N-[2-[5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
• PubChem CID: 4617123
• Molecular Formula: C21H21IN4O3S
• Molecular Weight: 536.40 g/mol
• Exact Mass: 536.04
• IUPAC Name: N-[2-[5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
• SMILES: COc1cccc(-n2c(CCNC(C)=O)nnc2SCC(=O)c2ccc(I)cc2)c1
• InChI: InChI=1S/C21H21IN4O3S/c1-14(27)23-11-10-20-24-25-21(26(20)17-4-3-5-18(12-17)29-2)30-13-19(28)15-6-8-16(22)9-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,23,27)
• InChIKey: SYUYBZPRPCUKMJ-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.40
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
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-[2-[5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide?

The IUPAC name of N-[2-[5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide (CID 4617123) is N-[2-[5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide.

What is the SMILES notation for N-[2-[5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide?

The canonical SMILES for N-[2-[5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide is COc1cccc(-n2c(CCNC(C)=O)nnc2SCC(=O)c2ccc(I)cc2)c1.

What is the InChIKey of N-[2-[5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide?

The InChIKey is SYUYBZPRPCUKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IN4O3S/c1-14(27)23-11-10-20-24-25-21(26(20)17-4-3-5-18(12-17)29-2)30-13-19(28)15-6-8-16(22)9-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,23,27).

What are the key properties of N-[2-[5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide?

N-[2-[5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 536.40 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 4617123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).