3,5,5-trimethyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]hexanamide

C27H35N5O3S — CID 42745918

About 3,5,5-trimethyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]hexanamide

3,5,5-trimethyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]hexanamide (PubChem CID 42745918) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is 3,5,5-trimethyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]hexanamide.

Molecular Properties

• Compound Name: 3,5,5-trimethyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]hexanamide
• PubChem CID: 42745918
• Molecular Formula: C27H35N5O3S
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.25
• IUPAC Name: 3,5,5-trimethyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]hexanamide
• SMILES: Cc1cccc(CSc2nnc(C(C)NC(=O)CC(C)CC(C)(C)C)n2-c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C27H35N5O3S/c1-18-8-7-9-21(14-18)17-36-26-30-29-25(31(26)22-10-12-23(13-11-22)32(34)35)20(3)28-24(33)15-19(2)16-27(4,5)6/h7-14,19-20H,15-17H2,1-6H3,(H,28,33)
• InChIKey: BZEQSRZNKKYLJA-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	6.42
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 3,5,5-trimethyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]hexanamide?

The IUPAC name of 3,5,5-trimethyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]hexanamide (CID 42745918) is 3,5,5-trimethyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]hexanamide.

What is the SMILES notation for 3,5,5-trimethyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]hexanamide?

The canonical SMILES for 3,5,5-trimethyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]hexanamide is Cc1cccc(CSc2nnc(C(C)NC(=O)CC(C)CC(C)(C)C)n2-c2ccc([N+](=O)[O-])cc2)c1.

What is the InChIKey of 3,5,5-trimethyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]hexanamide?

The InChIKey is BZEQSRZNKKYLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-18-8-7-9-21(14-18)17-36-26-30-29-25(31(26)22-10-12-23(13-11-22)32(34)35)20(3)28-24(33)15-19(2)16-27(4,5)6/h7-14,19-20H,15-17H2,1-6H3,(H,28,33).

What are the key properties of 3,5,5-trimethyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]hexanamide?

3,5,5-trimethyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]hexanamide has a molecular weight of 509.68 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,5-trimethyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]hexanamide is sourced from PubChem (CID 42745918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).