N-[2-(3-fluorophenyl)-5-[(2-methylbenzoyl)amino]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide;N-[1-(3-fluorophenyl)-5-(pyridine-3-carbonylamino)-1,2,4-triazol-3-yl]pyridine-3-carboxamide;imino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium;N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide

C85H62F8N27O12+ — CID 157236741

About N-[2-(3-fluorophenyl)-5-[(2-methylbenzoyl)amino]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide;N-[1-(3-fluorophenyl)-5-(pyridine-3-carbonylamino)-1,2,4-triazol-3-yl]pyridine-3-carboxamide;imino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium;N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide

N-[2-(3-fluorophenyl)-5-[(2-methylbenzoyl)amino]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide;N-[1-(3-fluorophenyl)-5-(pyridine-3-carbonylamino)-1,2,4-triazol-3-yl]pyridine-3-carboxamide;imino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium;N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide (PubChem CID 157236741) has the molecular formula C85H62F8N27O12+ and a molecular weight of 1805.59 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)-5-[(2-methylbenzoyl)amino]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide;N-[1-(3-fluorophenyl)-5-(pyridine-3-carbonylamino)-1,2,4-triazol-3-yl]pyridine-3-carboxamide;imino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium;N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-fluorophenyl)-5-[(2-methylbenzoyl)amino]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide;N-[1-(3-fluorophenyl)-5-(pyridine-3-carbonylamino)-1,2,4-triazol-3-yl]pyridine-3-carboxamide;imino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium;N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide
• PubChem CID: 157236741
• Molecular Formula: C85H62F8N27O12+
• Molecular Weight: 1805.59 g/mol
• Exact Mass: 1804.49
• IUPAC Name: N-[2-(3-fluorophenyl)-5-[(2-methylbenzoyl)amino]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide;N-[1-(3-fluorophenyl)-5-(pyridine-3-carbonylamino)-1,2,4-triazol-3-yl]pyridine-3-carboxamide;imino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium;N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide
• SMILES: Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccc(N=[N+]=N)cc2)n(-c2ccc(OC(F)(F)F)cc2)n1.Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccno2)n(-c2ccc(OC(F)(F)F)cc2)n1.Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccno2)n(-c2cccc(F)c2)n1.O=C(Nc1nc(NC(=O)c2cccnc2)n(-c2cccc(F)c2)n1)c1cccnc1
• InChI: InChI=1S/C24H17F3N8O3.C21H15F3N6O4.C20H14FN7O2.C20H15FN6O3/c1-14-4-2-3-5-19(14)21(37)29-22-31-23(30-20(36)15-6-8-16(9-7-15)32-34-28)35(33-22)17-10-12-18(13-11-17)38-24(25,26)27;1-12-4-2-3-5-15(12)17(31)26-19-28-20(27-18(32)16-10-11-25-34-16)30(29-19)13-6-8-14(9-7-13)33-21(22,23)24;21-15-6-1-7-16(10-15)28-20(25-18(30)14-5-3-9-23-12-14)26-19(27-28)24-17(29)13-4-2-8-22-11-13;1-12-5-2-3-8-15(12)17(28)23-19-25-20(24-18(29)16-9-10-22-30-16)27(26-19)14-7-4-6-13(21)11-14/h2-13H,1H3,(H2-,28,29,30,31,32,33,36,37);2-11H,1H3,(H2,26,27,28,29,31,32);1-12H,(H2,24,25,26,27,29,30);2-11H,1H3,(H2,23,24,25,26,28,29)/p+1
• InChIKey: AUSKYEARMIJVNX-UHFFFAOYSA-O
• XLogP: 15.04
• TPSA: 502.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1805.59
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)-5-[(2-methylbenzoyl)amino]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide;N-[1-(3-fluorophenyl)-5-(pyridine-3-carbonylamino)-1,2,4-triazol-3-yl]pyridine-3-carboxamide;imino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium;N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[2-(3-fluorophenyl)-5-[(2-methylbenzoyl)amino]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide;N-[1-(3-fluorophenyl)-5-(pyridine-3-carbonylamino)-1,2,4-triazol-3-yl]pyridine-3-carboxamide;imino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium;N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide (CID 157236741) is N-[2-(3-fluorophenyl)-5-[(2-methylbenzoyl)amino]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide;N-[1-(3-fluorophenyl)-5-(pyridine-3-carbonylamino)-1,2,4-triazol-3-yl]pyridine-3-carboxamide;imino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium;N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[2-(3-fluorophenyl)-5-[(2-methylbenzoyl)amino]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide;N-[1-(3-fluorophenyl)-5-(pyridine-3-carbonylamino)-1,2,4-triazol-3-yl]pyridine-3-carboxamide;imino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium;N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[2-(3-fluorophenyl)-5-[(2-methylbenzoyl)amino]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide;N-[1-(3-fluorophenyl)-5-(pyridine-3-carbonylamino)-1,2,4-triazol-3-yl]pyridine-3-carboxamide;imino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium;N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide is Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccc(N=[N+]=N)cc2)n(-c2ccc(OC(F)(F)F)cc2)n1.Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccno2)n(-c2ccc(OC(F)(F)F)cc2)n1.Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccno2)n(-c2cccc(F)c2)n1.O=C(Nc1nc(NC(=O)c2cccnc2)n(-c2cccc(F)c2)n1)c1cccnc1.

What is the InChIKey of N-[2-(3-fluorophenyl)-5-[(2-methylbenzoyl)amino]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide;N-[1-(3-fluorophenyl)-5-(pyridine-3-carbonylamino)-1,2,4-triazol-3-yl]pyridine-3-carboxamide;imino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium;N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide?

The InChIKey is AUSKYEARMIJVNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H17F3N8O3.C21H15F3N6O4.C20H14FN7O2.C20H15FN6O3/c1-14-4-2-3-5-19(14)21(37)29-22-31-23(30-20(36)15-6-8-16(9-7-15)32-34-28)35(33-22)17-10-12-18(13-11-17)38-24(25,26)27;1-12-4-2-3-5-15(12)17(31)26-19-28-20(27-18(32)16-10-11-25-34-16)30(29-19)13-6-8-14(9-7-13)33-21(22,23)24;21-15-6-1-7-16(10-15)28-20(25-18(30)14-5-3-9-23-12-14)26-19(27-28)24-17(29)13-4-2-8-22-11-13;1-12-5-2-3-8-15(12)17(28)23-19-25-20(24-18(29)16-9-10-22-30-16)27(26-19)14-7-4-6-13(21)11-14/h2-13H,1H3,(H2-,28,29,30,31,32,33,36,37);2-11H,1H3,(H2,26,27,28,29,31,32);1-12H,(H2,24,25,26,27,29,30);2-11H,1H3,(H2,23,24,25,26,28,29)/p+1.

What are the key properties of N-[2-(3-fluorophenyl)-5-[(2-methylbenzoyl)amino]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide;N-[1-(3-fluorophenyl)-5-(pyridine-3-carbonylamino)-1,2,4-triazol-3-yl]pyridine-3-carboxamide;imino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium;N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide?

N-[2-(3-fluorophenyl)-5-[(2-methylbenzoyl)amino]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide;N-[1-(3-fluorophenyl)-5-(pyridine-3-carbonylamino)-1,2,4-triazol-3-yl]pyridine-3-carboxamide;imino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium;N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 1805.59 g/mol, XLogP of 15.04, 23 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-fluorophenyl)-5-[(2-methylbenzoyl)amino]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide;N-[1-(3-fluorophenyl)-5-(pyridine-3-carbonylamino)-1,2,4-triazol-3-yl]pyridine-3-carboxamide;imino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium;N-[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 157236741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).