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

C24H32N4O3 — CID 42838444

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

1-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 42838444) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol
• PubChem CID: 42838444
• Molecular Formula: C24H32N4O3
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.25
• IUPAC Name: 1-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol
• SMILES: CCOc1nc(-c2ccc(C)cc2)n(-c2ccc(NCC(O)COCC(C)C)cc2)n1
• InChI: InChI=1S/C24H32N4O3/c1-5-31-24-26-23(19-8-6-18(4)7-9-19)28(27-24)21-12-10-20(11-13-21)25-14-22(29)16-30-15-17(2)3/h6-13,17,22,25,29H,5,14-16H2,1-4H3
• InChIKey: AHSYIZYUYHFZIT-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 81.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol (CID 42838444) is 1-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol.

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

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

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

The InChIKey is AHSYIZYUYHFZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-5-31-24-26-23(19-8-6-18(4)7-9-19)28(27-24)21-12-10-20(11-13-21)25-14-22(29)16-30-15-17(2)3/h6-13,17,22,25,29H,5,14-16H2,1-4H3.

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

1-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 424.55 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 42838444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).