3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C21H27N5OS — CID 8872080

About 3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 8872080) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
• PubChem CID: 8872080
• Molecular Formula: C21H27N5OS
• Molecular Weight: 397.55 g/mol
• Exact Mass: 397.19
• IUPAC Name: 3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
• SMILES: Cc1cc(C)cc(OCc2n[nH]c(=S)n2/N=C\c2cc(C)n(C(C)C)c2C)c1
• InChI: InChI=1S/C21H27N5OS/c1-13(2)25-16(5)10-18(17(25)6)11-22-26-20(23-24-21(26)28)12-27-19-8-14(3)7-15(4)9-19/h7-11,13H,12H2,1-6H3,(H,24,28)/b22-11-
• InChIKey: MYAFEPMTKLNVSY-JJFYIABZSA-N
• XLogP: 5.02
• TPSA: 60.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
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 3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 8872080) is 3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1cc(C)cc(OCc2n[nH]c(=S)n2/N=C\c2cc(C)n(C(C)C)c2C)c1.

What is the InChIKey of 3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The InChIKey is MYAFEPMTKLNVSY-JJFYIABZSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-13(2)25-16(5)10-18(17(25)6)11-22-26-20(23-24-21(26)28)12-27-19-8-14(3)7-15(4)9-19/h7-11,13H,12H2,1-6H3,(H,24,28)/b22-11-.

What are the key properties of 3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 397.55 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 8872080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).