4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

C21H17BrN4OS — CID 136873909

About 4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 136873909) has the molecular formula C21H17BrN4OS and a molecular weight of 453.37 g/mol. Its IUPAC name is 4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
• PubChem CID: 136873909
• Molecular Formula: C21H17BrN4OS
• Molecular Weight: 453.37 g/mol
• Exact Mass: 452.03
• IUPAC Name: 4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
• SMILES: Oc1ccc2cc(Br)ccc2c1/C=N\n1c(CCc2ccccc2)n[nH]c1=S
• InChI: InChI=1S/C21H17BrN4OS/c22-16-8-9-17-15(12-16)7-10-19(27)18(17)13-23-26-20(24-25-21(26)28)11-6-14-4-2-1-3-5-14/h1-5,7-10,12-13,27H,6,11H2,(H,25,28)/b23-13-
• InChIKey: NVXDCBMBPIDOED-QRVIBDJDSA-N
• XLogP: 5.23
• TPSA: 66.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.37
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 136873909) is 4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is Oc1ccc2cc(Br)ccc2c1/C=N\n1c(CCc2ccccc2)n[nH]c1=S.

What is the InChIKey of 4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?

The InChIKey is NVXDCBMBPIDOED-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H17BrN4OS/c22-16-8-9-17-15(12-16)7-10-19(27)18(17)13-23-26-20(24-25-21(26)28)11-6-14-4-2-1-3-5-14/h1-5,7-10,12-13,27H,6,11H2,(H,25,28)/b23-13-.

What are the key properties of 4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?

4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 453.37 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136873909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).