1-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C23H30N4O3 — CID 46014082

About 1-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

1-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 46014082) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
• PubChem CID: 46014082
• Molecular Formula: C23H30N4O3
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.23
• IUPAC Name: 1-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
• SMILES: COc1nc(-c2ccc(C)cc2)n(-c2ccc(NCC(O)COC(C)(C)C)cc2)n1
• InChI: InChI=1S/C23H30N4O3/c1-16-6-8-17(9-7-16)21-25-22(29-5)26-27(21)19-12-10-18(11-13-19)24-14-20(28)15-30-23(2,3)4/h6-13,20,24,28H,14-15H2,1-5H3
• InChIKey: LOJPTBDAOPGITJ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 81.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 46014082) is 1-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

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

The canonical SMILES for 1-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is COc1nc(-c2ccc(C)cc2)n(-c2ccc(NCC(O)COC(C)(C)C)cc2)n1.

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

The InChIKey is LOJPTBDAOPGITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-16-6-8-17(9-7-16)21-25-22(29-5)26-27(21)19-12-10-18(11-13-19)24-14-20(28)15-30-23(2,3)4/h6-13,20,24,28H,14-15H2,1-5H3.

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

1-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 410.52 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 46014082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).