2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(2-phenylphenyl)guanidine

C29H24F3N7O2 — CID 171923835

About 2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(2-phenylphenyl)guanidine

2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(2-phenylphenyl)guanidine (PubChem CID 171923835) has the molecular formula C29H24F3N7O2 and a molecular weight of 559.55 g/mol. Its IUPAC name is 2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(2-phenylphenyl)guanidine.

Molecular Properties

• Compound Name: 2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(2-phenylphenyl)guanidine
• PubChem CID: 171923835
• Molecular Formula: C29H24F3N7O2
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.19
• IUPAC Name: 2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(2-phenylphenyl)guanidine
• SMILES: NC(=NC(O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Nc1ccccc1-c1ccccc1
• InChI: InChI=1S/C29H24F3N7O2/c30-29(31,32)41-23-16-14-22(15-17-23)39-18-34-26(38-39)20-10-12-21(13-11-20)35-28(40)37-27(33)36-25-9-5-4-8-24(25)19-6-2-1-3-7-19/h1-18,28,35,40H,(H3,33,36,37)
• InChIKey: LALDPLJROWCGAF-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 122.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(2-phenylphenyl)guanidine?

The IUPAC name of 2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(2-phenylphenyl)guanidine (CID 171923835) is 2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(2-phenylphenyl)guanidine.

What is the SMILES notation for 2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(2-phenylphenyl)guanidine?

The canonical SMILES for 2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(2-phenylphenyl)guanidine is NC(=NC(O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Nc1ccccc1-c1ccccc1.

What is the InChIKey of 2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(2-phenylphenyl)guanidine?

The InChIKey is LALDPLJROWCGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O2/c30-29(31,32)41-23-16-14-22(15-17-23)39-18-34-26(38-39)20-10-12-21(13-11-20)35-28(40)37-27(33)36-25-9-5-4-8-24(25)19-6-2-1-3-7-19/h1-18,28,35,40H,(H3,33,36,37).

What are the key properties of 2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(2-phenylphenyl)guanidine?

2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(2-phenylphenyl)guanidine has a molecular weight of 559.55 g/mol, XLogP of 5.61, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(2-phenylphenyl)guanidine is sourced from PubChem (CID 171923835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).