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

C25H24F3N7O3 — CID 171925641

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

2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(4-methoxy-2-methylphenyl)guanidine (PubChem CID 171925641) has the molecular formula C25H24F3N7O3 and a molecular weight of 527.51 g/mol. Its IUPAC name is 2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(4-methoxy-2-methylphenyl)guanidine.

Molecular Properties

• Compound Name: 2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(4-methoxy-2-methylphenyl)guanidine
• PubChem CID: 171925641
• Molecular Formula: C25H24F3N7O3
• Molecular Weight: 527.51 g/mol
• Exact Mass: 527.19
• IUPAC Name: 2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(4-methoxy-2-methylphenyl)guanidine
• SMILES: COc1ccc(NC(N)=NC(O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C25H24F3N7O3/c1-15-13-20(37-2)11-12-21(15)32-23(29)33-24(36)31-17-5-3-16(4-6-17)22-30-14-35(34-22)18-7-9-19(10-8-18)38-25(26,27)28/h3-14,24,31,36H,1-2H3,(H3,29,32,33)
• InChIKey: GZEHWVQVALHMAZ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 131.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.51
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(4-methoxy-2-methylphenyl)guanidine?

The IUPAC name of 2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(4-methoxy-2-methylphenyl)guanidine (CID 171925641) is 2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(4-methoxy-2-methylphenyl)guanidine.

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

The canonical SMILES for 2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(4-methoxy-2-methylphenyl)guanidine is COc1ccc(NC(N)=NC(O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.

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

The InChIKey is GZEHWVQVALHMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O3/c1-15-13-20(37-2)11-12-21(15)32-23(29)33-24(36)31-17-5-3-16(4-6-17)22-30-14-35(34-22)18-7-9-19(10-8-18)38-25(26,27)28/h3-14,24,31,36H,1-2H3,(H3,29,32,33).

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

2-[hydroxy-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methyl]-1-(4-methoxy-2-methylphenyl)guanidine has a molecular weight of 527.51 g/mol, XLogP of 4.26, 8 rotatable bonds, 4 hydrogen bond donors, and 8 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-(4-methoxy-2-methylphenyl)guanidine is sourced from PubChem (CID 171925641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).