4-(2,4-dichlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine

C18H12Cl2N6S — CID 86580308

About 4-(2,4-dichlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine

4-(2,4-dichlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine (PubChem CID 86580308) has the molecular formula C18H12Cl2N6S and a molecular weight of 415.31 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-(2,4-dichlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine
• PubChem CID: 86580308
• Molecular Formula: C18H12Cl2N6S
• Molecular Weight: 415.31 g/mol
• Exact Mass: 414.02
• IUPAC Name: 4-(2,4-dichlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine
• SMILES: Clc1ccc(-c2csc(N/N=C/c3ccc(-n4cncn4)cc3)n2)c(Cl)c1
• InChI: InChI=1S/C18H12Cl2N6S/c19-13-3-6-15(16(20)7-13)17-9-27-18(24-17)25-22-8-12-1-4-14(5-2-12)26-11-21-10-23-26/h1-11H,(H,24,25)/b22-8+
• InChIKey: VJZDYRNLYNHQKL-GZIVZEMBSA-N
• XLogP: 5.14
• TPSA: 67.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.31
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine?

The IUPAC name of 4-(2,4-dichlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine (CID 86580308) is 4-(2,4-dichlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine.

What is the SMILES notation for 4-(2,4-dichlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine?

The canonical SMILES for 4-(2,4-dichlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine is Clc1ccc(-c2csc(N/N=C/c3ccc(-n4cncn4)cc3)n2)c(Cl)c1.

What is the InChIKey of 4-(2,4-dichlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine?

The InChIKey is VJZDYRNLYNHQKL-GZIVZEMBSA-N. The full InChI is InChI=1S/C18H12Cl2N6S/c19-13-3-6-15(16(20)7-13)17-9-27-18(24-17)25-22-8-12-1-4-14(5-2-12)26-11-21-10-23-26/h1-11H,(H,24,25)/b22-8+.

What are the key properties of 4-(2,4-dichlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine?

4-(2,4-dichlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 415.31 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dichlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 86580308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).