4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide

C24H28F3N7O2 — CID 155792171

About 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide

4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 155792171) has the molecular formula C24H28F3N7O2 and a molecular weight of 503.53 g/mol. Its IUPAC name is 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 155792171
• Molecular Formula: C24H28F3N7O2
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.23
• IUPAC Name: 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: [H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)c(OC)c3)nn2CC(C)C)c1C
• InChI: InChI=1S/C24H28F3N7O2/c1-13(2)11-34-23(31-19-8-7-18(29)17(10-28)14(19)3)32-21(33-34)15-5-6-16(20(9-15)36-4)22(35)30-12-24(25,26)27/h5-10,13,28H,11-12,29H2,1-4H3,(H,30,35)(H,31,32,33)/b28-10+
• InChIKey: WRXSFUZMUJBBTM-ORBVJSQLSA-N
• XLogP: 4.53
• TPSA: 130.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 155792171) is 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

What is the SMILES notation for 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is [H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)c(OC)c3)nn2CC(C)C)c1C.

What is the InChIKey of 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is WRXSFUZMUJBBTM-ORBVJSQLSA-N. The full InChI is InChI=1S/C24H28F3N7O2/c1-13(2)11-34-23(31-19-8-7-18(29)17(10-28)14(19)3)32-21(33-34)15-5-6-16(20(9-15)36-4)22(35)30-12-24(25,26)27/h5-10,13,28H,11-12,29H2,1-4H3,(H,30,35)(H,31,32,33)/b28-10+.

What are the key properties of 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 503.53 g/mol, XLogP of 4.53, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 155792171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).