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

C24H21Cl2N5O2S — CID 126357339

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

N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 126357339) has the molecular formula C24H21Cl2N5O2S and a molecular weight of 514.44 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
• PubChem CID: 126357339
• Molecular Formula: C24H21Cl2N5O2S
• Molecular Weight: 514.44 g/mol
• Exact Mass: 513.08
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
• SMILES: CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc2ccccc12
• InChI: InChI=1S/C24H21Cl2N5O2S/c1-2-31-21(13-22(32)27-16-10-11-18(25)19(26)12-16)29-30-24(31)34-14-23(33)28-20-9-5-7-15-6-3-4-8-17(15)20/h3-12H,2,13-14H2,1H3,(H,27,32)(H,28,33)
• InChIKey: XERHXKKWOQHTJH-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.44
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (CID 126357339) is N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.

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

The canonical SMILES for N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc2ccccc12.

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

The InChIKey is XERHXKKWOQHTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O2S/c1-2-31-21(13-22(32)27-16-10-11-18(25)19(26)12-16)29-30-24(31)34-14-23(33)28-20-9-5-7-15-6-3-4-8-17(15)20/h3-12H,2,13-14H2,1H3,(H,27,32)(H,28,33).

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

N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 514.44 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 126357339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).