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

C18H19Cl2N5S — CID 9152021

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

3-(2,5-dichlorophenyl)-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9152021) has the molecular formula C18H19Cl2N5S and a molecular weight of 408.36 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-(2,5-dichlorophenyl)-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
• PubChem CID: 9152021
• Molecular Formula: C18H19Cl2N5S
• Molecular Weight: 408.36 g/mol
• Exact Mass: 407.07
• IUPAC Name: 3-(2,5-dichlorophenyl)-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
• SMILES: Cc1cc(/C=N\n2c(-c3cc(Cl)ccc3Cl)n[nH]c2=S)c(C)n1C(C)C
• InChI: InChI=1S/C18H19Cl2N5S/c1-10(2)24-11(3)7-13(12(24)4)9-21-25-17(22-23-18(25)26)15-8-14(19)5-6-16(15)20/h5-10H,1-4H3,(H,23,26)/b21-9-
• InChIKey: OIJHEEGKVYDGLU-NKVSQWTQSA-N
• XLogP: 5.80
• TPSA: 50.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.36
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
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-(2,5-dichlorophenyl)-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-(2,5-dichlorophenyl)-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9152021) is 3-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-(2,5-dichlorophenyl)-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1cc(/C=N\n2c(-c3cc(Cl)ccc3Cl)n[nH]c2=S)c(C)n1C(C)C.

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

The InChIKey is OIJHEEGKVYDGLU-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H19Cl2N5S/c1-10(2)24-11(3)7-13(12(24)4)9-21-25-17(22-23-18(25)26)15-8-14(19)5-6-16(15)20/h5-10H,1-4H3,(H,23,26)/b21-9-.

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

3-(2,5-dichlorophenyl)-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 408.36 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dichlorophenyl)-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9152021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).