1-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-phenoxypropan-2-ol

C27H27F3N4O4 — CID 46014119

About 1-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-phenoxypropan-2-ol

1-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-phenoxypropan-2-ol (PubChem CID 46014119) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is 1-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-phenoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-phenoxypropan-2-ol
• PubChem CID: 46014119
• Molecular Formula: C27H27F3N4O4
• Molecular Weight: 528.53 g/mol
• Exact Mass: 528.20
• IUPAC Name: 1-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-phenoxypropan-2-ol
• SMILES: COCCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NCC(O)COc3ccccc3)cc2)n1
• InChI: InChI=1S/C27H27F3N4O4/c1-36-15-16-37-26-32-25(19-7-9-20(10-8-19)27(28,29)30)34(33-26)22-13-11-21(12-14-22)31-17-23(35)18-38-24-5-3-2-4-6-24/h2-14,23,31,35H,15-18H2,1H3
• InChIKey: NODLBCBJEPRDKZ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 90.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-phenoxypropan-2-ol?

The IUPAC name of 1-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-phenoxypropan-2-ol (CID 46014119) is 1-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-phenoxypropan-2-ol.

What is the SMILES notation for 1-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-phenoxypropan-2-ol?

The canonical SMILES for 1-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-phenoxypropan-2-ol is COCCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NCC(O)COc3ccccc3)cc2)n1.

What is the InChIKey of 1-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-phenoxypropan-2-ol?

The InChIKey is NODLBCBJEPRDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4/c1-36-15-16-37-26-32-25(19-7-9-20(10-8-19)27(28,29)30)34(33-26)22-13-11-21(12-14-22)31-17-23(35)18-38-24-5-3-2-4-6-24/h2-14,23,31,35H,15-18H2,1H3.

What are the key properties of 1-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-phenoxypropan-2-ol?

1-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-phenoxypropan-2-ol has a molecular weight of 528.53 g/mol, XLogP of 4.83, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 46014119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).