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

C26H22F3N5O3S — CID 42659035

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

N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 42659035) has the molecular formula C26H22F3N5O3S and a molecular weight of 541.56 g/mol. Its IUPAC name is N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 42659035
• Molecular Formula: C26H22F3N5O3S
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.14
• IUPAC Name: N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide
• SMILES: Cc1cccc(CSc2nnc(C(C)NC(=O)c3ccc(C(F)(F)F)cc3)n2-c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C26H22F3N5O3S/c1-16-4-3-5-18(14-16)15-38-25-32-31-23(33(25)21-10-12-22(13-11-21)34(36)37)17(2)30-24(35)19-6-8-20(9-7-19)26(27,28)29/h3-14,17H,15H2,1-2H3,(H,30,35)
• InChIKey: LMEATFDSNIFIFK-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	6.29
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-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide (CID 42659035) is N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide is Cc1cccc(CSc2nnc(C(C)NC(=O)c3ccc(C(F)(F)F)cc3)n2-c2ccc([N+](=O)[O-])cc2)c1.

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

The InChIKey is LMEATFDSNIFIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O3S/c1-16-4-3-5-18(14-16)15-38-25-32-31-23(33(25)21-10-12-22(13-11-21)34(36)37)17(2)30-24(35)19-6-8-20(9-7-19)26(27,28)29/h3-14,17H,15H2,1-2H3,(H,30,35).

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

N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 541.56 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 42659035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).