1-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-phenylpropan-2-ol

C26H28N4O2 — CID 46014100

About 1-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-phenylpropan-2-ol

1-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-phenylpropan-2-ol (PubChem CID 46014100) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-phenylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-phenylpropan-2-ol
• PubChem CID: 46014100
• Molecular Formula: C26H28N4O2
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.22
• IUPAC Name: 1-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-phenylpropan-2-ol
• SMILES: CCOc1nc(-c2ccccc2C)n(-c2ccc(NCC(O)Cc3ccccc3)cc2)n1
• InChI: InChI=1S/C26H28N4O2/c1-3-32-26-28-25(24-12-8-7-9-19(24)2)30(29-26)22-15-13-21(14-16-22)27-18-23(31)17-20-10-5-4-6-11-20/h4-16,23,27,31H,3,17-18H2,1-2H3
• InChIKey: BESLMNYFYVNWLX-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 72.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-phenylpropan-2-ol?

The IUPAC name of 1-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-phenylpropan-2-ol (CID 46014100) is 1-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-phenylpropan-2-ol.

What is the SMILES notation for 1-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-phenylpropan-2-ol?

The canonical SMILES for 1-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-phenylpropan-2-ol is CCOc1nc(-c2ccccc2C)n(-c2ccc(NCC(O)Cc3ccccc3)cc2)n1.

What is the InChIKey of 1-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-phenylpropan-2-ol?

The InChIKey is BESLMNYFYVNWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-3-32-26-28-25(24-12-8-7-9-19(24)2)30(29-26)22-15-13-21(14-16-22)27-18-23(31)17-20-10-5-4-6-11-20/h4-16,23,27,31H,3,17-18H2,1-2H3.

What are the key properties of 1-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-phenylpropan-2-ol?

1-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-phenylpropan-2-ol has a molecular weight of 428.54 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-phenylpropan-2-ol is sourced from PubChem (CID 46014100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).