3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C22H23N5OS — CID 135767762

About 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135767762) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
• PubChem CID: 135767762
• Molecular Formula: C22H23N5OS
• Molecular Weight: 405.53 g/mol
• Exact Mass: 405.16
• IUPAC Name: 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
• SMILES: CCc1cccc2c(/C=N/n3c(COc4c(C)cccc4C)n[nH]c3=S)c[nH]c12
• InChI: InChI=1S/C22H23N5OS/c1-4-16-9-6-10-18-17(11-23-20(16)18)12-24-27-19(25-26-22(27)29)13-28-21-14(2)7-5-8-15(21)3/h5-12,23H,4,13H2,1-3H3,(H,26,29)/b24-12+
• InChIKey: YXNNDQCTRGPWQH-WYMPLXKRSA-N
• XLogP: 5.06
• TPSA: 70.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.53
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135767762) is 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCc1cccc2c(/C=N/n3c(COc4c(C)cccc4C)n[nH]c3=S)c[nH]c12.

What is the InChIKey of 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The InChIKey is YXNNDQCTRGPWQH-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-4-16-9-6-10-18-17(11-23-20(16)18)12-24-27-19(25-26-22(27)29)13-28-21-14(2)7-5-8-15(21)3/h5-12,23H,4,13H2,1-3H3,(H,26,29)/b24-12+.

What are the key properties of 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 405.53 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135767762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).