3-chloro-N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

C22H20Cl2N6O4S — CID 21379327

About 3-chloro-N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

3-chloro-N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 21379327) has the molecular formula C22H20Cl2N6O4S and a molecular weight of 535.41 g/mol. Its IUPAC name is 3-chloro-N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 21379327
• Molecular Formula: C22H20Cl2N6O4S
• Molecular Weight: 535.41 g/mol
• Exact Mass: 534.06
• IUPAC Name: 3-chloro-N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1C(C)NC(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C22H20Cl2N6O4S/c1-3-9-29-20(13(2)25-21(32)14-5-4-6-15(23)10-14)27-28-22(29)35-12-19(31)26-18-11-16(30(33)34)7-8-17(18)24/h3-8,10-11,13H,1,9,12H2,2H3,(H,25,32)(H,26,31)
• InChIKey: HYCQPGVJENGQSM-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 132.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.41
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
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 3-chloro-N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 3-chloro-N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 21379327) is 3-chloro-N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 3-chloro-N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1C(C)NC(=O)c1cccc(Cl)c1.

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

The InChIKey is HYCQPGVJENGQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N6O4S/c1-3-9-29-20(13(2)25-21(32)14-5-4-6-15(23)10-14)27-28-22(29)35-12-19(31)26-18-11-16(30(33)34)7-8-17(18)24/h3-8,10-11,13H,1,9,12H2,2H3,(H,25,32)(H,26,31).

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

3-chloro-N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 535.41 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 21379327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).