4-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

C23H18N6OS — CID 1399906

About 4-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

4-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 1399906) has the molecular formula C23H18N6OS and a molecular weight of 426.51 g/mol. Its IUPAC name is 4-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
• PubChem CID: 1399906
• Molecular Formula: C23H18N6OS
• Molecular Weight: 426.51 g/mol
• Exact Mass: 426.13
• IUPAC Name: 4-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
• SMILES: COc1ccc2ccccc2c1C=Nn1c(-c2cc(-c3ccccc3)n[nH]2)n[nH]c1=S
• InChI: InChI=1S/C23H18N6OS/c1-30-21-12-11-15-7-5-6-10-17(15)18(21)14-24-29-22(27-28-23(29)31)20-13-19(25-26-20)16-8-3-2-4-9-16/h2-14H,1H3,(H,25,26)(H,28,31)
• InChIKey: UVZUGQPONMMYGP-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 83.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.51
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 1399906) is 4-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is COc1ccc2ccccc2c1C=Nn1c(-c2cc(-c3ccccc3)n[nH]2)n[nH]c1=S.

What is the InChIKey of 4-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?

The InChIKey is UVZUGQPONMMYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6OS/c1-30-21-12-11-15-7-5-6-10-17(15)18(21)14-24-29-22(27-28-23(29)31)20-13-19(25-26-20)16-8-3-2-4-9-16/h2-14H,1H3,(H,25,26)(H,28,31).

What are the key properties of 4-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?

4-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 426.51 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1399906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).