N-(3-methoxyphenyl)-2-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

C24H23N5O3S — CID 3164699

About N-(3-methoxyphenyl)-2-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

N-(3-methoxyphenyl)-2-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 3164699) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-methoxyphenyl)-2-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
• PubChem CID: 3164699
• Molecular Formula: C24H23N5O3S
• Molecular Weight: 461.55 g/mol
• Exact Mass: 461.15
• IUPAC Name: N-(3-methoxyphenyl)-2-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
• SMILES: COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)c1
• InChI: InChI=1S/C24H23N5O3S/c1-29-21(14-22(30)25-17-9-6-10-18(13-17)32-2)27-28-24(29)33-15-23(31)26-20-12-5-8-16-7-3-4-11-19(16)20/h3-13H,14-15H2,1-2H3,(H,25,30)(H,26,31)
• InChIKey: XDCGUBJEIBOSPO-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.55
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(3-methoxyphenyl)-2-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (CID 3164699) is N-(3-methoxyphenyl)-2-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.

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

The canonical SMILES for N-(3-methoxyphenyl)-2-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)c1.

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

The InChIKey is XDCGUBJEIBOSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-29-21(14-22(30)25-17-9-6-10-18(13-17)32-2)27-28-24(29)33-15-23(31)26-20-12-5-8-16-7-3-4-11-19(16)20/h3-13H,14-15H2,1-2H3,(H,25,30)(H,26,31).

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

N-(3-methoxyphenyl)-2-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 461.55 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxyphenyl)-2-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 3164699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).