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

C22H22ClN5O4S — CID 19636061

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

N-(2-chloro-5-nitrophenyl)-2-[[5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19636061) has the molecular formula C22H22ClN5O4S and a molecular weight of 487.97 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[[5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-chloro-5-nitrophenyl)-2-[[5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19636061
• Molecular Formula: C22H22ClN5O4S
• Molecular Weight: 487.97 g/mol
• Exact Mass: 487.11
• IUPAC Name: N-(2-chloro-5-nitrophenyl)-2-[[5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1C(C)Oc1ccccc1C
• InChI: InChI=1S/C22H22ClN5O4S/c1-4-11-27-21(15(3)32-19-8-6-5-7-14(19)2)25-26-22(27)33-13-20(29)24-18-12-16(28(30)31)9-10-17(18)23/h4-10,12,15H,1,11,13H2,2-3H3,(H,24,29)
• InChIKey: GJZXIRFKRGIABK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.97
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 N-(2-chloro-5-nitrophenyl)-2-[[5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[[5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19636061) is N-(2-chloro-5-nitrophenyl)-2-[[5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[[5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1C(C)Oc1ccccc1C.

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

The InChIKey is GJZXIRFKRGIABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4S/c1-4-11-27-21(15(3)32-19-8-6-5-7-14(19)2)25-26-22(27)33-13-20(29)24-18-12-16(28(30)31)9-10-17(18)23/h4-10,12,15H,1,11,13H2,2-3H3,(H,24,29).

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

N-(2-chloro-5-nitrophenyl)-2-[[5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 487.97 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-5-nitrophenyl)-2-[[5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19636061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).