N-[2-[4-(4-methylphenyl)-5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide

C25H24N4O2S — CID 5110929

About N-[2-[4-(4-methylphenyl)-5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide

N-[2-[4-(4-methylphenyl)-5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 5110929) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[2-[4-(4-methylphenyl)-5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-methylphenyl)-5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
• PubChem CID: 5110929
• Molecular Formula: C25H24N4O2S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.16
• IUPAC Name: N-[2-[4-(4-methylphenyl)-5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
• SMILES: CC(=O)NCCc1nnc(SCC(=O)c2ccc3ccccc3c2)n1-c1ccc(C)cc1
• InChI: InChI=1S/C25H24N4O2S/c1-17-7-11-22(12-8-17)29-24(13-14-26-18(2)30)27-28-25(29)32-16-23(31)21-10-9-19-5-3-4-6-20(19)15-21/h3-12,15H,13-14,16H2,1-2H3,(H,26,30)
• InChIKey: FLUUYMNDJMCSQN-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methylphenyl)-5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?

The IUPAC name of N-[2-[4-(4-methylphenyl)-5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide (CID 5110929) is N-[2-[4-(4-methylphenyl)-5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide.

What is the SMILES notation for N-[2-[4-(4-methylphenyl)-5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?

The canonical SMILES for N-[2-[4-(4-methylphenyl)-5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide is CC(=O)NCCc1nnc(SCC(=O)c2ccc3ccccc3c2)n1-c1ccc(C)cc1.

What is the InChIKey of N-[2-[4-(4-methylphenyl)-5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?

The InChIKey is FLUUYMNDJMCSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-17-7-11-22(12-8-17)29-24(13-14-26-18(2)30)27-28-25(29)32-16-23(31)21-10-9-19-5-3-4-6-20(19)15-21/h3-12,15H,13-14,16H2,1-2H3,(H,26,30).

What are the key properties of N-[2-[4-(4-methylphenyl)-5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?

N-[2-[4-(4-methylphenyl)-5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 444.56 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-methylphenyl)-5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 5110929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).