imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium

C24H18F3N8O3+ — CID 157372674

About imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium

imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium (PubChem CID 157372674) has the molecular formula C24H18F3N8O3+ and a molecular weight of 523.46 g/mol. Its IUPAC name is imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium.

Molecular Properties

• Compound Name: imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium
• PubChem CID: 157372674
• Molecular Formula: C24H18F3N8O3+
• Molecular Weight: 523.46 g/mol
• Exact Mass: 523.14
• IUPAC Name: 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)c2cccc(N=[N+]=N)c2)nn1-c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C24H17F3N8O3/c1-14-5-2-3-8-19(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/h2-13,28H,1H3,(H-,29,30,31,33,36,37)/p+1
• InChIKey: RYBKYEZHYUQJFR-UHFFFAOYSA-O
• XLogP: 5.16
• TPSA: 148.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.46
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium?

The IUPAC name of imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium (CID 157372674) is 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 imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium?

The canonical SMILES for 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)c2cccc(N=[N+]=N)c2)nn1-c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium?

The InChIKey is RYBKYEZHYUQJFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H17F3N8O3/c1-14-5-2-3-8-19(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/h2-13,28H,1H3,(H-,29,30,31,33,36,37)/p+1.

What are the key properties of imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium?

imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium has a molecular weight of 523.46 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for imino-[3-[[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium is sourced from PubChem (CID 157372674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).