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

C21H25FN4O3 — CID 42838506

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

1-ethoxy-3-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol (PubChem CID 42838506) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-ethoxy-3-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol.

Molecular Properties

• Compound Name: 1-ethoxy-3-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
• PubChem CID: 42838506
• Molecular Formula: C21H25FN4O3
• Molecular Weight: 400.45 g/mol
• Exact Mass: 400.19
• IUPAC Name: 1-ethoxy-3-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
• SMILES: CCOCC(O)CNc1ccc(-n2nc(OCC)nc2-c2ccccc2F)cc1
• InChI: InChI=1S/C21H25FN4O3/c1-3-28-14-17(27)13-23-15-9-11-16(12-10-15)26-20(24-21(25-26)29-4-2)18-7-5-6-8-19(18)22/h5-12,17,23,27H,3-4,13-14H2,1-2H3
• InChIKey: CXEHNWYUVNOUDP-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 81.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.45
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-ethoxy-3-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol (CID 42838506) is 1-ethoxy-3-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol.

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

The canonical SMILES for 1-ethoxy-3-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol is CCOCC(O)CNc1ccc(-n2nc(OCC)nc2-c2ccccc2F)cc1.

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

The InChIKey is CXEHNWYUVNOUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-3-28-14-17(27)13-23-15-9-11-16(12-10-15)26-20(24-21(25-26)29-4-2)18-7-5-6-8-19(18)22/h5-12,17,23,27H,3-4,13-14H2,1-2H3.

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

1-ethoxy-3-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol has a molecular weight of 400.45 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxy-3-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol is sourced from PubChem (CID 42838506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).