5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpentan-1-one

C23H24Cl2N4O2S — CID 42742605

About 5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpentan-1-one

5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpentan-1-one (PubChem CID 42742605) has the molecular formula C23H24Cl2N4O2S and a molecular weight of 491.44 g/mol. Its IUPAC name is 5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpentan-1-one.

Molecular Properties

• Compound Name: 5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpentan-1-one
• PubChem CID: 42742605
• Molecular Formula: C23H24Cl2N4O2S
• Molecular Weight: 491.44 g/mol
• Exact Mass: 490.10
• IUPAC Name: 5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpentan-1-one
• SMILES: O=C(CCCCSc1nnc(-c2ccccc2)n1-c1ccc(Cl)c(Cl)c1)N1CCOCC1
• InChI: InChI=1S/C23H24Cl2N4O2S/c24-19-10-9-18(16-20(19)25)29-22(17-6-2-1-3-7-17)26-27-23(29)32-15-5-4-8-21(30)28-11-13-31-14-12-28/h1-3,6-7,9-10,16H,4-5,8,11-15H2
• InChIKey: WWXSAMLYIJPRRN-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.44
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpentan-1-one?

The IUPAC name of 5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpentan-1-one (CID 42742605) is 5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpentan-1-one.

What is the SMILES notation for 5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpentan-1-one?

The canonical SMILES for 5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpentan-1-one is O=C(CCCCSc1nnc(-c2ccccc2)n1-c1ccc(Cl)c(Cl)c1)N1CCOCC1.

What is the InChIKey of 5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpentan-1-one?

The InChIKey is WWXSAMLYIJPRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O2S/c24-19-10-9-18(16-20(19)25)29-22(17-6-2-1-3-7-17)26-27-23(29)32-15-5-4-8-21(30)28-11-13-31-14-12-28/h1-3,6-7,9-10,16H,4-5,8,11-15H2.

What are the key properties of 5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpentan-1-one?

5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpentan-1-one has a molecular weight of 491.44 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpentan-1-one is sourced from PubChem (CID 42742605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).