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

C22H15Br2ClN6O2S — CID 135716450

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

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135716450) has the molecular formula C22H15Br2ClN6O2S and a molecular weight of 622.73 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 135716450
• Molecular Formula: C22H15Br2ClN6O2S
• Molecular Weight: 622.73 g/mol
• Exact Mass: 619.90
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
• SMILES: O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)N/N=C/c1cc(Br)cc(Br)c1O
• InChI: InChI=1S/C22H15Br2ClN6O2S/c23-15-9-14(20(33)18(24)10-15)11-27-28-19(32)12-34-22-30-29-21(13-5-7-26-8-6-13)31(22)17-3-1-16(25)2-4-17/h1-11,33H,12H2,(H,28,32)/b27-11+
• InChIKey: RFGGDHDTWFVHTD-LUOAPIJWSA-N
• XLogP: 5.46
• TPSA: 105.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (CID 135716450) is 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)N/N=C/c1cc(Br)cc(Br)c1O.

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

The InChIKey is RFGGDHDTWFVHTD-LUOAPIJWSA-N. The full InChI is InChI=1S/C22H15Br2ClN6O2S/c23-15-9-14(20(33)18(24)10-15)11-27-28-19(32)12-34-22-30-29-21(13-5-7-26-8-6-13)31(22)17-3-1-16(25)2-4-17/h1-11,33H,12H2,(H,28,32)/b27-11+.

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

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 622.73 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135716450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).