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

C24H22F3N8O3+ — CID 153496953

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

amino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]anilino]azanium (PubChem CID 153496953) has the molecular formula C24H22F3N8O3+ and a molecular weight of 527.49 g/mol. Its IUPAC name is amino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]anilino]azanium.

Molecular Properties

• Compound Name: amino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]anilino]azanium
• PubChem CID: 153496953
• Molecular Formula: C24H22F3N8O3+
• Molecular Weight: 527.49 g/mol
• Exact Mass: 527.18
• IUPAC Name: amino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]anilino]azanium
• SMILES: Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccc(N[NH2+]N)cc2)n(-c2ccc(OC(F)(F)F)cc2)n1
• InChI: InChI=1S/C24H21F3N8O3/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/h2-13,32,34H,28H2,1H3,(H2,29,30,31,33,36,37)/p+1
• InChIKey: WRNRFSUMUIRFPI-UHFFFAOYSA-O
• XLogP: 2.74
• TPSA: 152.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.49
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]anilino]azanium?

The IUPAC name of amino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]anilino]azanium (CID 153496953) is amino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]anilino]azanium.

What is the SMILES notation for amino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]anilino]azanium?

The canonical SMILES for amino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]anilino]azanium is Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccc(N[NH2+]N)cc2)n(-c2ccc(OC(F)(F)F)cc2)n1.

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

The InChIKey is WRNRFSUMUIRFPI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21F3N8O3/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/h2-13,32,34H,28H2,1H3,(H2,29,30,31,33,36,37)/p+1.

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

amino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]anilino]azanium has a molecular weight of 527.49 g/mol, XLogP of 2.74, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for amino-[4-[[5-[(2-methylbenzoyl)amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]carbamoyl]anilino]azanium is sourced from PubChem (CID 153496953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).