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

C25H25N5O3S — CID 5002986

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

2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 5002986) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 5002986
• Molecular Formula: C25H25N5O3S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.17
• IUPAC Name: 2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)Nc1cccc2ccccc12
• InChI: InChI=1S/C25H25N5O3S/c1-3-30-22(15-23(31)27-20-12-6-7-14-21(20)33-2)28-29-25(30)34-16-24(32)26-19-13-8-10-17-9-4-5-11-18(17)19/h4-14H,3,15-16H2,1-2H3,(H,26,32)(H,27,31)
• InChIKey: VFDFOJGDQBAWFR-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide (CID 5002986) is 2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide is CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)Nc1cccc2ccccc12.

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

The InChIKey is VFDFOJGDQBAWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-3-30-22(15-23(31)27-20-12-6-7-14-21(20)33-2)28-29-25(30)34-16-24(32)26-19-13-8-10-17-9-4-5-11-18(17)19/h4-14H,3,15-16H2,1-2H3,(H,26,32)(H,27,31).

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

2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 475.57 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 5002986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).