2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide

C26H32ClN5O3S — CID 43885032

About 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide

2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 43885032) has the molecular formula C26H32ClN5O3S and a molecular weight of 530.09 g/mol. Its IUPAC name is 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 43885032
• Molecular Formula: C26H32ClN5O3S
• Molecular Weight: 530.09 g/mol
• Exact Mass: 529.19
• IUPAC Name: 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
• SMILES: CC(C)Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1C(C)Oc1ccccc1Cl
• InChI: InChI=1S/C26H32ClN5O3S/c1-18(2)16-32-25(19(3)35-23-7-5-4-6-22(23)27)29-30-26(32)36-17-24(33)28-20-8-10-21(11-9-20)31-12-14-34-15-13-31/h4-11,18-19H,12-17H2,1-3H3,(H,28,33)
• InChIKey: LOHAEWJJWUTKND-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.09
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 43885032) is 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.

What is the SMILES notation for 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?

The canonical SMILES for 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is CC(C)Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1C(C)Oc1ccccc1Cl.

What is the InChIKey of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?

The InChIKey is LOHAEWJJWUTKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3S/c1-18(2)16-32-25(19(3)35-23-7-5-4-6-22(23)27)29-30-26(32)36-17-24(33)28-20-8-10-21(11-9-20)31-12-14-34-15-13-31/h4-11,18-19H,12-17H2,1-3H3,(H,28,33).

What are the key properties of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?

2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 530.09 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 43885032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).