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

C26H19F6N5O3S — CID 3887894

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

N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 3887894) has the molecular formula C26H19F6N5O3S and a molecular weight of 595.53 g/mol. Its IUPAC name is N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 3887894
• Molecular Formula: C26H19F6N5O3S
• Molecular Weight: 595.53 g/mol
• Exact Mass: 595.11
• IUPAC Name: N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
• SMILES: Cc1ccccc1CSc1nnc(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H19F6N5O3S/c1-15-4-2-3-5-16(15)14-41-24-35-34-22(36(24)20-6-8-21(9-7-20)37(39)40)13-33-23(38)17-10-18(25(27,28)29)12-19(11-17)26(30,31)32/h2-12H,13-14H2,1H3,(H,33,38)
• InChIKey: CBMALWJKKVEMQD-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.53
LogP ≤ 5	6.74
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-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide (CID 3887894) is N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide is Cc1ccccc1CSc1nnc(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1-c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is CBMALWJKKVEMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6N5O3S/c1-15-4-2-3-5-16(15)14-41-24-35-34-22(36(24)20-6-8-21(9-7-20)37(39)40)13-33-23(38)17-10-18(25(27,28)29)12-19(11-17)26(30,31)32/h2-12H,13-14H2,1H3,(H,33,38).

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

N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 595.53 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 3887894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).