5-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol

C21H23Cl2N3O3S — CID 52826288

About 5-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol

5-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol (PubChem CID 52826288) has the molecular formula C21H23Cl2N3O3S and a molecular weight of 468.41 g/mol. Its IUPAC name is 5-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol.

Molecular Properties

• Compound Name: 5-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
• PubChem CID: 52826288
• Molecular Formula: C21H23Cl2N3O3S
• Molecular Weight: 468.41 g/mol
• Exact Mass: 467.08
• IUPAC Name: 5-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
• SMILES: COc1ccc(-n2c(SCCCCCO)nnc2-c2cc(Cl)ccc2OC)cc1Cl
• InChI: InChI=1S/C21H23Cl2N3O3S/c1-28-18-8-6-14(22)12-16(18)20-24-25-21(30-11-5-3-4-10-27)26(20)15-7-9-19(29-2)17(23)13-15/h6-9,12-13,27H,3-5,10-11H2,1-2H3
• InChIKey: HXGSNQVHUZURJH-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 69.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.41
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol?

The IUPAC name of 5-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol (CID 52826288) is 5-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol.

What is the SMILES notation for 5-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol?

The canonical SMILES for 5-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol is COc1ccc(-n2c(SCCCCCO)nnc2-c2cc(Cl)ccc2OC)cc1Cl.

What is the InChIKey of 5-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol?

The InChIKey is HXGSNQVHUZURJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3S/c1-28-18-8-6-14(22)12-16(18)20-24-25-21(30-11-5-3-4-10-27)26(20)15-7-9-19(29-2)17(23)13-15/h6-9,12-13,27H,3-5,10-11H2,1-2H3.

What are the key properties of 5-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol?

5-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol has a molecular weight of 468.41 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol is sourced from PubChem (CID 52826288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).