4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one

C26H28Cl2N4O3S — CID 3604810

About 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one

4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one (PubChem CID 3604810) has the molecular formula C26H28Cl2N4O3S and a molecular weight of 547.51 g/mol. Its IUPAC name is 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one.

Molecular Properties

• Compound Name: 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one
• PubChem CID: 3604810
• Molecular Formula: C26H28Cl2N4O3S
• Molecular Weight: 547.51 g/mol
• Exact Mass: 546.13
• IUPAC Name: 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one
• SMILES: O=C(CCCSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C26H28Cl2N4O3S/c27-21-9-8-20(18-22(21)28)32-23(17-19-5-2-1-3-6-19)29-30-25(32)36-16-4-7-24(33)31-12-10-26(11-13-31)34-14-15-35-26/h1-3,5-6,8-9,18H,4,7,10-17H2
• InChIKey: OJCJYOOJPUEUCY-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 69.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.51
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
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 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one?

The IUPAC name of 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one (CID 3604810) is 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one.

What is the SMILES notation for 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one?

The canonical SMILES for 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one is O=C(CCCSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OCCO2.

What is the InChIKey of 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one?

The InChIKey is OJCJYOOJPUEUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O3S/c27-21-9-8-20(18-22(21)28)32-23(17-19-5-2-1-3-6-19)29-30-25(32)36-16-4-7-24(33)31-12-10-26(11-13-31)34-14-15-35-26/h1-3,5-6,8-9,18H,4,7,10-17H2.

What are the key properties of 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one?

4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one has a molecular weight of 547.51 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one is sourced from PubChem (CID 3604810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).