2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide

C21H21Cl2N5O4S — CID 19635261

About 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide

2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide (PubChem CID 19635261) has the molecular formula C21H21Cl2N5O4S and a molecular weight of 510.40 g/mol. Its IUPAC name is 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
• PubChem CID: 19635261
• Molecular Formula: C21H21Cl2N5O4S
• Molecular Weight: 510.40 g/mol
• Exact Mass: 509.07
• IUPAC Name: 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
• SMILES: CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1C(C)Oc1cc(C)ccc1Cl
• InChI: InChI=1S/C21H21Cl2N5O4S/c1-4-27-20(13(3)32-18-9-12(2)5-7-16(18)23)25-26-21(27)33-11-19(29)24-17-10-14(28(30)31)6-8-15(17)22/h5-10,13H,4,11H2,1-3H3,(H,24,29)
• InChIKey: ZZHUYDDPEPYUCH-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.40
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide (CID 19635261) is 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide is CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1C(C)Oc1cc(C)ccc1Cl.

What is the InChIKey of 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide?

The InChIKey is ZZHUYDDPEPYUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O4S/c1-4-27-20(13(3)32-18-9-12(2)5-7-16(18)23)25-26-21(27)33-11-19(29)24-17-10-14(28(30)31)6-8-15(17)22/h5-10,13H,4,11H2,1-3H3,(H,24,29).

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

2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide has a molecular weight of 510.40 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide is sourced from PubChem (CID 19635261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).