2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

C27H20BrN5O2S — CID 136846327

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

2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (PubChem CID 136846327) has the molecular formula C27H20BrN5O2S and a molecular weight of 558.46 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
• PubChem CID: 136846327
• Molecular Formula: C27H20BrN5O2S
• Molecular Weight: 558.46 g/mol
• Exact Mass: 557.05
• IUPAC Name: 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
• SMILES: O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C\c1c(O)ccc2ccccc12
• InChI: InChI=1S/C27H20BrN5O2S/c28-20-13-10-19(11-14-20)26-31-32-27(33(26)21-7-2-1-3-8-21)36-17-25(35)30-29-16-23-22-9-5-4-6-18(22)12-15-24(23)34/h1-16,34H,17H2,(H,30,35)/b29-16-
• InChIKey: PATWPSPWKMEYIC-MWLSYYOVSA-N
• XLogP: 5.80
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.46
LogP ≤ 5	5.80
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-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (CID 136846327) is 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N/N=C\c1c(O)ccc2ccccc12.

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

The InChIKey is PATWPSPWKMEYIC-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H20BrN5O2S/c28-20-13-10-19(11-14-20)26-31-32-27(33(26)21-7-2-1-3-8-21)36-17-25(35)30-29-16-23-22-9-5-4-6-18(22)12-15-24(23)34/h1-16,34H,17H2,(H,30,35)/b29-16-.

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

2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide has a molecular weight of 558.46 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is sourced from PubChem (CID 136846327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).