2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide

C18H14Br2ClN5O2S — CID 135650577

About 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135650577) has the molecular formula C18H14Br2ClN5O2S and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 135650577
• Molecular Formula: C18H14Br2ClN5O2S
• Molecular Weight: 559.67 g/mol
• Exact Mass: 556.89
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
• SMILES: Cn1c(SCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C18H14Br2ClN5O2S/c1-26-17(11-2-4-12(21)5-3-11)24-25-18(26)29-9-15(27)23-22-8-10-6-13(19)16(28)14(20)7-10/h2-8,28H,9H2,1H3,(H,23,27)/b22-8+
• InChIKey: UCDVUZIZRTYPEN-GZIVZEMBSA-N
• XLogP: 4.61
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide (CID 135650577) is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide is Cn1c(SCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)nnc1-c1ccc(Cl)cc1.

What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?

The InChIKey is UCDVUZIZRTYPEN-GZIVZEMBSA-N. The full InChI is InChI=1S/C18H14Br2ClN5O2S/c1-26-17(11-2-4-12(21)5-3-11)24-25-18(26)29-9-15(27)23-22-8-10-6-13(19)16(28)14(20)7-10/h2-8,28H,9H2,1H3,(H,23,27)/b22-8+.

What are the key properties of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 559.67 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135650577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).