[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

C31H28ClFN6O2S2 — CID 3309260

About [2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (PubChem CID 3309260) has the molecular formula C31H28ClFN6O2S2 and a molecular weight of 635.19 g/mol. Its IUPAC name is [2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 3309260
• Molecular Formula: C31H28ClFN6O2S2
• Molecular Weight: 635.19 g/mol
• Exact Mass: 634.14
• IUPAC Name: [2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
• SMILES: CCOc1ccccc1N1CCN(C(=O)c2csc(CSc3nnc(-c4ccccc4Cl)n3-c3ccccc3F)n2)CC1
• InChI: InChI=1S/C31H28ClFN6O2S2/c1-2-41-27-14-8-7-13-26(27)37-15-17-38(18-16-37)30(40)24-19-42-28(34-24)20-43-31-36-35-29(21-9-3-4-10-22(21)32)39(31)25-12-6-5-11-23(25)33/h3-14,19H,2,15-18,20H2,1H3
• InChIKey: KYGWYQFBBZOZBA-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 76.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.19
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?

The IUPAC name of [2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (CID 3309260) is [2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is CCOc1ccccc1N1CCN(C(=O)c2csc(CSc3nnc(-c4ccccc4Cl)n3-c3ccccc3F)n2)CC1.

What is the InChIKey of [2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?

The InChIKey is KYGWYQFBBZOZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN6O2S2/c1-2-41-27-14-8-7-13-26(27)37-15-17-38(18-16-37)30(40)24-19-42-28(34-24)20-43-31-36-35-29(21-9-3-4-10-22(21)32)39(31)25-12-6-5-11-23(25)33/h3-14,19H,2,15-18,20H2,1H3.

What are the key properties of [2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?

[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 635.19 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3309260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).