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

C20H16Cl2N6S — CID 2145375

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

3-(2,4-dichlorophenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 2145375) has the molecular formula C20H16Cl2N6S and a molecular weight of 443.36 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
• PubChem CID: 2145375
• Molecular Formula: C20H16Cl2N6S
• Molecular Weight: 443.36 g/mol
• Exact Mass: 442.05
• IUPAC Name: 3-(2,4-dichlorophenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
• SMILES: Cc1nn(-c2ccccc2)c(C)c1C=Nn1c(-c2ccc(Cl)cc2Cl)n[nH]c1=S
• InChI: InChI=1S/C20H16Cl2N6S/c1-12-17(13(2)27(26-12)15-6-4-3-5-7-15)11-23-28-19(24-25-20(28)29)16-9-8-14(21)10-18(16)22/h3-11H,1-2H3,(H,25,29)
• InChIKey: PRKCVHTUMSBLLS-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 63.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.36
LogP ≤ 5	5.60
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-(2,4-dichlorophenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-(2,4-dichlorophenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 2145375) is 3-(2,4-dichlorophenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-(2,4-dichlorophenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1nn(-c2ccccc2)c(C)c1C=Nn1c(-c2ccc(Cl)cc2Cl)n[nH]c1=S.

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

The InChIKey is PRKCVHTUMSBLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N6S/c1-12-17(13(2)27(26-12)15-6-4-3-5-7-15)11-23-28-19(24-25-20(28)29)16-9-8-14(21)10-18(16)22/h3-11H,1-2H3,(H,25,29).

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

3-(2,4-dichlorophenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 443.36 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2145375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).