4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

C18H12Cl2N4O3S — CID 19588959

About 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 19588959) has the molecular formula C18H12Cl2N4O3S and a molecular weight of 435.29 g/mol. Its IUPAC name is 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
• PubChem CID: 19588959
• Molecular Formula: C18H12Cl2N4O3S
• Molecular Weight: 435.29 g/mol
• Exact Mass: 434.00
• IUPAC Name: 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
• SMILES: S=c1[nH]nc(-c2ccco2)n1/N=C/c1ccc(COc2cccc(Cl)c2Cl)o1
• InChI: InChI=1S/C18H12Cl2N4O3S/c19-13-3-1-4-14(16(13)20)26-10-12-7-6-11(27-12)9-21-24-17(22-23-18(24)28)15-5-2-8-25-15/h1-9H,10H2,(H,23,28)/b21-9+
• InChIKey: QNBGBMPQDRWLHJ-ZVBGSRNCSA-N
• XLogP: 5.56
• TPSA: 81.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.29
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 19588959) is 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccco2)n1/N=C/c1ccc(COc2cccc(Cl)c2Cl)o1.

What is the InChIKey of 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?

The InChIKey is QNBGBMPQDRWLHJ-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H12Cl2N4O3S/c19-13-3-1-4-14(16(13)20)26-10-12-7-6-11(27-12)9-21-24-17(22-23-18(24)28)15-5-2-8-25-15/h1-9H,10H2,(H,23,28)/b21-9+.

What are the key properties of 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?

4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 435.29 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 19588959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).