2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide

C18H14BrCl2N5O2S — CID 136715302

About 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide

2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 136715302) has the molecular formula C18H14BrCl2N5O2S and a molecular weight of 515.22 g/mol. Its IUPAC name is 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 136715302
• Molecular Formula: C18H14BrCl2N5O2S
• Molecular Weight: 515.22 g/mol
• Exact Mass: 512.94
• IUPAC Name: 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
• SMILES: Cn1c(SCC(=O)N/N=C\c2cc(Cl)cc(Cl)c2O)nnc1-c1cccc(Br)c1
• InChI: InChI=1S/C18H14BrCl2N5O2S/c1-26-17(10-3-2-4-12(19)5-10)24-25-18(26)29-9-15(27)23-22-8-11-6-13(20)7-14(21)16(11)28/h2-8,28H,9H2,1H3,(H,23,27)/b22-8-
• InChIKey: OHUDXFYFVCOOHG-UYOCIXKTSA-N
• XLogP: 4.50
• 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	515.22
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide (CID 136715302) is 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide is Cn1c(SCC(=O)N/N=C\c2cc(Cl)cc(Cl)c2O)nnc1-c1cccc(Br)c1.

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

The InChIKey is OHUDXFYFVCOOHG-UYOCIXKTSA-N. The full InChI is InChI=1S/C18H14BrCl2N5O2S/c1-26-17(10-3-2-4-12(19)5-10)24-25-18(26)29-9-15(27)23-22-8-11-6-13(20)7-14(21)16(11)28/h2-8,28H,9H2,1H3,(H,23,27)/b22-8-.

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

2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 515.22 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136715302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).