3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine

C20H22Cl2N6S — CID 6210254

About 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine

3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine (PubChem CID 6210254) has the molecular formula C20H22Cl2N6S and a molecular weight of 449.41 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine.

Molecular Properties

• Compound Name: 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine
• PubChem CID: 6210254
• Molecular Formula: C20H22Cl2N6S
• Molecular Weight: 449.41 g/mol
• Exact Mass: 448.10
• IUPAC Name: 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine
• SMILES: CCN(CC)c1ccc(/C=N\Nc2nc(SCc3ccc(Cl)c(Cl)c3)n[nH]2)cc1
• InChI: InChI=1S/C20H22Cl2N6S/c1-3-28(4-2)16-8-5-14(6-9-16)12-23-25-19-24-20(27-26-19)29-13-15-7-10-17(21)18(22)11-15/h5-12H,3-4,13H2,1-2H3,(H2,24,25,26,27)/b23-12-
• InChIKey: ZSKKKOYTDVEDHU-FMCGGJTJSA-N
• XLogP: 5.70
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.41
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'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 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine?

The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine (CID 6210254) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine.

What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine?

The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine is CCN(CC)c1ccc(/C=N\Nc2nc(SCc3ccc(Cl)c(Cl)c3)n[nH]2)cc1.

What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine?

The InChIKey is ZSKKKOYTDVEDHU-FMCGGJTJSA-N. The full InChI is InChI=1S/C20H22Cl2N6S/c1-3-28(4-2)16-8-5-14(6-9-16)12-23-25-19-24-20(27-26-19)29-13-15-7-10-17(21)18(22)11-15/h5-12H,3-4,13H2,1-2H3,(H2,24,25,26,27)/b23-12-.

What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine?

3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine has a molecular weight of 449.41 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 6210254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).