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

C21H20ClN5O3S2 — CID 126367485

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

2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide (PubChem CID 126367485) has the molecular formula C21H20ClN5O3S2 and a molecular weight of 490.01 g/mol. Its IUPAC name is 2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
• PubChem CID: 126367485
• Molecular Formula: C21H20ClN5O3S2
• Molecular Weight: 490.01 g/mol
• Exact Mass: 489.07
• IUPAC Name: 2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
• SMILES: C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
• InChI: InChI=1S/C21H20ClN5O3S2/c1-2-10-26-19(13-31-12-15-6-4-3-5-7-15)24-25-21(26)32-14-20(28)23-18-11-16(27(29)30)8-9-17(18)22/h2-9,11H,1,10,12-14H2,(H,23,28)
• InChIKey: RSNMXDDHNGYCAX-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.01
LogP ≤ 5	5.19
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 2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide (CID 126367485) is 2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide is C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.

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

The InChIKey is RSNMXDDHNGYCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S2/c1-2-10-26-19(13-31-12-15-6-4-3-5-7-15)24-25-21(26)32-14-20(28)23-18-11-16(27(29)30)8-9-17(18)22/h2-9,11H,1,10,12-14H2,(H,23,28).

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

2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide has a molecular weight of 490.01 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide is sourced from PubChem (CID 126367485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).