N-[5-[(3-azidobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-(5-benzamido-1-phenyl-1,2,4-triazol-3-yl)-2,3,4,5,6-pentafluorobenzamide;imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium

C94H64F14N29O11+ — CID 159191054

About N-[5-[(3-azidobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-(5-benzamido-1-phenyl-1,2,4-triazol-3-yl)-2,3,4,5,6-pentafluorobenzamide;imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium

N-[5-[(3-azidobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-(5-benzamido-1-phenyl-1,2,4-triazol-3-yl)-2,3,4,5,6-pentafluorobenzamide;imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium (PubChem CID 159191054) has the molecular formula C94H64F14N29O11+ and a molecular weight of 2041.71 g/mol. Its IUPAC name is N-[5-[(3-azidobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-(5-benzamido-1-phenyl-1,2,4-triazol-3-yl)-2,3,4,5,6-pentafluorobenzamide;imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium.

Molecular Properties

• Compound Name: N-[5-[(3-azidobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-(5-benzamido-1-phenyl-1,2,4-triazol-3-yl)-2,3,4,5,6-pentafluorobenzamide;imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium
• PubChem CID: 159191054
• Molecular Formula: C94H64F14N29O11+
• Molecular Weight: 2041.71 g/mol
• Exact Mass: 2040.51
• IUPAC Name: N-[5-[(3-azidobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-(5-benzamido-1-phenyl-1,2,4-triazol-3-yl)-2,3,4,5,6-pentafluorobenzamide;imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium
• SMILES: Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccc(N=[N+]=[N-])cc2)nn1-c1ccc(OC(F)(F)F)cc1.Cc1ccccc1C(=O)Nc1nc(NC(=O)c2cccc(N=[N+]=N)c2)nn1-c1ccc(OC(F)(F)F)cc1.Cc1ccccc1C(=O)Nc1nc(NC(=O)c2cccc(N=[N+]=[N-])c2)n(-c2ccc(OC(F)(F)F)cc2)n1.O=C(Nc1nc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)nn1-c1ccccc1)c1ccccc1
• InChI: InChI=1S/3C24H17F3N8O3.C22H12F5N5O2/c1-14-5-2-3-8-19(14)21(37)29-22-31-23(30-20(36)15-6-4-7-16(13-15)32-34-28)35(33-22)17-9-11-18(12-10-17)38-24(25,26)27;1-14-5-2-3-8-19(14)21(37)30-23-31-22(29-20(36)15-6-4-7-16(13-15)32-34-28)33-35(23)17-9-11-18(12-10-17)38-24(25,26)27;1-14-4-2-3-5-19(14)21(37)30-23-31-22(29-20(36)15-6-8-16(9-7-15)32-34-28)33-35(23)17-10-12-18(13-11-17)38-24(25,26)27;23-14-13(15(24)17(26)18(27)16(14)25)20(34)28-21-30-22(29-19(33)11-7-3-1-4-8-11)32(31-21)12-9-5-2-6-10-12/h2-13H,1H3,(H2,29,30,31,33,36,37);2-13,28H,1H3,(H-,29,30,31,33,36,37);2-13H,1H3,(H2,29,30,31,33,36,37);1-10H,(H2,28,29,30,31,33,34)/p+1
• InChIKey: KOCAAWUPCUMAHK-UHFFFAOYSA-O
• XLogP: 21.47
• TPSA: 531.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2041.71
LogP ≤ 5	21.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-azidobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-(5-benzamido-1-phenyl-1,2,4-triazol-3-yl)-2,3,4,5,6-pentafluorobenzamide;imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium?

The IUPAC name of N-[5-[(3-azidobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-(5-benzamido-1-phenyl-1,2,4-triazol-3-yl)-2,3,4,5,6-pentafluorobenzamide;imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium (CID 159191054) is N-[5-[(3-azidobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-(5-benzamido-1-phenyl-1,2,4-triazol-3-yl)-2,3,4,5,6-pentafluorobenzamide;imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium.

What is the SMILES notation for N-[5-[(3-azidobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-(5-benzamido-1-phenyl-1,2,4-triazol-3-yl)-2,3,4,5,6-pentafluorobenzamide;imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium?

The canonical SMILES for N-[5-[(3-azidobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-(5-benzamido-1-phenyl-1,2,4-triazol-3-yl)-2,3,4,5,6-pentafluorobenzamide;imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium is Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccc(N=[N+]=[N-])cc2)nn1-c1ccc(OC(F)(F)F)cc1.Cc1ccccc1C(=O)Nc1nc(NC(=O)c2cccc(N=[N+]=N)c2)nn1-c1ccc(OC(F)(F)F)cc1.Cc1ccccc1C(=O)Nc1nc(NC(=O)c2cccc(N=[N+]=[N-])c2)n(-c2ccc(OC(F)(F)F)cc2)n1.O=C(Nc1nc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)nn1-c1ccccc1)c1ccccc1.

What is the InChIKey of N-[5-[(3-azidobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-(5-benzamido-1-phenyl-1,2,4-triazol-3-yl)-2,3,4,5,6-pentafluorobenzamide;imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium?

The InChIKey is KOCAAWUPCUMAHK-UHFFFAOYSA-O. The full InChI is InChI=1S/3C24H17F3N8O3.C22H12F5N5O2/c1-14-5-2-3-8-19(14)21(37)29-22-31-23(30-20(36)15-6-4-7-16(13-15)32-34-28)35(33-22)17-9-11-18(12-10-17)38-24(25,26)27;1-14-5-2-3-8-19(14)21(37)30-23-31-22(29-20(36)15-6-4-7-16(13-15)32-34-28)33-35(23)17-9-11-18(12-10-17)38-24(25,26)27;1-14-4-2-3-5-19(14)21(37)30-23-31-22(29-20(36)15-6-8-16(9-7-15)32-34-28)33-35(23)17-10-12-18(13-11-17)38-24(25,26)27;23-14-13(15(24)17(26)18(27)16(14)25)20(34)28-21-30-22(29-19(33)11-7-3-1-4-8-11)32(31-21)12-9-5-2-6-10-12/h2-13H,1H3,(H2,29,30,31,33,36,37);2-13,28H,1H3,(H-,29,30,31,33,36,37);2-13H,1H3,(H2,29,30,31,33,36,37);1-10H,(H2,28,29,30,31,33,34)/p+1.

What are the key properties of N-[5-[(3-azidobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-(5-benzamido-1-phenyl-1,2,4-triazol-3-yl)-2,3,4,5,6-pentafluorobenzamide;imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium?

N-[5-[(3-azidobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-(5-benzamido-1-phenyl-1,2,4-triazol-3-yl)-2,3,4,5,6-pentafluorobenzamide;imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium has a molecular weight of 2041.71 g/mol, XLogP of 21.47, 26 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-azidobenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-[5-[(4-azidobenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;N-(5-benzamido-1-phenyl-1,2,4-triazol-3-yl)-2,3,4,5,6-pentafluorobenzamide;imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium is sourced from PubChem (CID 159191054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).