4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione

C20H22Cl2N4O2S — CID 66540661

About 4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 66540661) has the molecular formula C20H22Cl2N4O2S and a molecular weight of 453.40 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 66540661
• Molecular Formula: C20H22Cl2N4O2S
• Molecular Weight: 453.40 g/mol
• Exact Mass: 452.08
• IUPAC Name: 4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
• SMILES: CCOc1cc(CNn2c(CC)n[nH]c2=S)c(Cl)cc1OCc1cccc(Cl)c1
• InChI: InChI=1S/C20H22Cl2N4O2S/c1-3-19-24-25-20(29)26(19)23-11-14-9-17(27-4-2)18(10-16(14)22)28-12-13-6-5-7-15(21)8-13/h5-10,23H,3-4,11-12H2,1-2H3,(H,25,29)
• InChIKey: AURVDNKGWSEETF-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 64.10 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	453.40
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 66540661) is 4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCOc1cc(CNn2c(CC)n[nH]c2=S)c(Cl)cc1OCc1cccc(Cl)c1.

What is the InChIKey of 4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?

The InChIKey is AURVDNKGWSEETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O2S/c1-3-19-24-25-20(29)26(19)23-11-14-9-17(27-4-2)18(10-16(14)22)28-12-13-6-5-7-15(21)8-13/h5-10,23H,3-4,11-12H2,1-2H3,(H,25,29).

What are the key properties of 4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?

4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 453.40 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66540661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).