N-(2-chloro-4-nitrophenyl)-2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C27H24Cl3N5O3S — CID 3988791

About N-(2-chloro-4-nitrophenyl)-2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2-chloro-4-nitrophenyl)-2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 3988791) has the molecular formula C27H24Cl3N5O3S and a molecular weight of 604.95 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-nitrophenyl)-2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 3988791
• Molecular Formula: C27H24Cl3N5O3S
• Molecular Weight: 604.95 g/mol
• Exact Mass: 603.07
• IUPAC Name: N-(2-chloro-4-nitrophenyl)-2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: CCc1cccc(CC)c1-n1c(SC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nnc1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H24Cl3N5O3S/c1-4-16-7-6-8-17(5-2)24(16)34-25(20-11-9-18(28)13-21(20)29)32-33-27(34)39-15(3)26(36)31-23-12-10-19(35(37)38)14-22(23)30/h6-15H,4-5H2,1-3H3,(H,31,36)
• InChIKey: LJBPWHBLCKORHP-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.95
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-(2-chloro-4-nitrophenyl)-2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 3988791) is N-(2-chloro-4-nitrophenyl)-2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCc1cccc(CC)c1-n1c(SC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nnc1-c1ccc(Cl)cc1Cl.

What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is LJBPWHBLCKORHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl3N5O3S/c1-4-16-7-6-8-17(5-2)24(16)34-25(20-11-9-18(28)13-21(20)29)32-33-27(34)39-15(3)26(36)31-23-12-10-19(35(37)38)14-22(23)30/h6-15H,4-5H2,1-3H3,(H,31,36).

What are the key properties of N-(2-chloro-4-nitrophenyl)-2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-(2-chloro-4-nitrophenyl)-2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 604.95 g/mol, XLogP of 8.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-nitrophenyl)-2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 3988791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).