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

C27H27BrN6OS — CID 4510288

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

2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide (PubChem CID 4510288) has the molecular formula C27H27BrN6OS and a molecular weight of 563.53 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
• PubChem CID: 4510288
• Molecular Formula: C27H27BrN6OS
• Molecular Weight: 563.53 g/mol
• Exact Mass: 562.12
• IUPAC Name: 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
• SMILES: CCN(CC)c1ccc(C=NNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C27H27BrN6OS/c1-3-33(4-2)23-14-10-20(11-15-23)18-29-30-25(35)19-36-27-32-31-26(21-8-6-5-7-9-21)34(27)24-16-12-22(28)13-17-24/h5-18H,3-4,19H2,1-2H3,(H,30,35)
• InChIKey: OFYGAWMENSAQJW-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 75.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_anil_di_alk(35)', '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-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide (CID 4510288) is 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide.

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

The canonical SMILES for 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide is CCN(CC)c1ccc(C=NNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Br)cc2)cc1.

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

The InChIKey is OFYGAWMENSAQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN6OS/c1-3-33(4-2)23-14-10-20(11-15-23)18-29-30-25(35)19-36-27-32-31-26(21-8-6-5-7-9-21)34(27)24-16-12-22(28)13-17-24/h5-18H,3-4,19H2,1-2H3,(H,30,35).

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

2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide has a molecular weight of 563.53 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 4510288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).