2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone

C30H25N5OS — CID 3603164

About 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone

2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone (PubChem CID 3603164) has the molecular formula C30H25N5OS and a molecular weight of 503.63 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
• PubChem CID: 3603164
• Molecular Formula: C30H25N5OS
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.18
• IUPAC Name: 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
• SMILES: Cc1ccc(-c2nc(SCC(=O)N3N=C(c4ccc5ccccc5c4)CC3c3ccccc3)n[nH]2)cc1
• InChI: InChI=1S/C30H25N5OS/c1-20-11-13-23(14-12-20)29-31-30(33-32-29)37-19-28(36)35-27(22-8-3-2-4-9-22)18-26(34-35)25-16-15-21-7-5-6-10-24(21)17-25/h2-17,27H,18-19H2,1H3,(H,31,32,33)
• InChIKey: HDOLJABKJUZVOG-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone?

The IUPAC name of 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone (CID 3603164) is 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone.

What is the SMILES notation for 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone?

The canonical SMILES for 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone is Cc1ccc(-c2nc(SCC(=O)N3N=C(c4ccc5ccccc5c4)CC3c3ccccc3)n[nH]2)cc1.

What is the InChIKey of 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone?

The InChIKey is HDOLJABKJUZVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5OS/c1-20-11-13-23(14-12-20)29-31-30(33-32-29)37-19-28(36)35-27(22-8-3-2-4-9-22)18-26(34-35)25-16-15-21-7-5-6-10-24(21)17-25/h2-17,27H,18-19H2,1H3,(H,31,32,33).

What are the key properties of 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone?

2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone has a molecular weight of 503.63 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone is sourced from PubChem (CID 3603164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).