N-(4-bromo-2-chlorophenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H24BrClN4OS2 — CID 19723213

About N-(4-bromo-2-chlorophenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-2-chlorophenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19723213) has the molecular formula C22H24BrClN4OS2 and a molecular weight of 539.95 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-chlorophenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19723213
• Molecular Formula: C22H24BrClN4OS2
• Molecular Weight: 539.95 g/mol
• Exact Mass: 538.03
• IUPAC Name: N-(4-bromo-2-chlorophenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CC1CCc2c(-c3nnc(SCC(=O)Nc4ccc(Br)cc4Cl)n3C(C)C)csc2C1
• InChI: InChI=1S/C22H24BrClN4OS2/c1-12(2)28-21(16-10-30-19-8-13(3)4-6-15(16)19)26-27-22(28)31-11-20(29)25-18-7-5-14(23)9-17(18)24/h5,7,9-10,12-13H,4,6,8,11H2,1-3H3,(H,25,29)
• InChIKey: AYAYDVVKXYKBQA-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.95
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19723213) is N-(4-bromo-2-chlorophenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-bromo-2-chlorophenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC1CCc2c(-c3nnc(SCC(=O)Nc4ccc(Br)cc4Cl)n3C(C)C)csc2C1.

What is the InChIKey of N-(4-bromo-2-chlorophenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is AYAYDVVKXYKBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrClN4OS2/c1-12(2)28-21(16-10-30-19-8-13(3)4-6-15(16)19)26-27-22(28)31-11-20(29)25-18-7-5-14(23)9-17(18)24/h5,7,9-10,12-13H,4,6,8,11H2,1-3H3,(H,25,29).

What are the key properties of N-(4-bromo-2-chlorophenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(4-bromo-2-chlorophenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 539.95 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-chlorophenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19723213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).