2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C25H22ClN5O2S — CID 41224798

About 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 41224798) has the molecular formula C25H22ClN5O2S and a molecular weight of 492.00 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 41224798
• Molecular Formula: C25H22ClN5O2S
• Molecular Weight: 492.00 g/mol
• Exact Mass: 491.12
• IUPAC Name: 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: Cc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccccc4Cl)n3C)[C@@H](c3ccco3)C2)cc1
• InChI: InChI=1S/C25H22ClN5O2S/c1-16-9-11-17(12-10-16)20-14-21(22-8-5-13-33-22)31(29-20)23(32)15-34-25-28-27-24(30(25)2)18-6-3-4-7-19(18)26/h3-13,21H,14-15H2,1-2H3/t21-/m1/s1
• InChIKey: VITGISSZAANCFF-OAQYLSRUSA-N
• XLogP: 5.51
• TPSA: 76.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.00
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 41224798) is 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccccc4Cl)n3C)[C@@H](c3ccco3)C2)cc1.

What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is VITGISSZAANCFF-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H22ClN5O2S/c1-16-9-11-17(12-10-16)20-14-21(22-8-5-13-33-22)31(29-20)23(32)15-34-25-28-27-24(30(25)2)18-6-3-4-7-19(18)26/h3-13,21H,14-15H2,1-2H3/t21-/m1/s1.

What are the key properties of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 492.00 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 41224798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).