1-[4-[5-(1,3-benzodioxol-5-yl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]anilino]-3-ethoxypropan-2-ol

C23H28N4O5 — CID 42838497

About 1-[4-[5-(1,3-benzodioxol-5-yl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]anilino]-3-ethoxypropan-2-ol

1-[4-[5-(1,3-benzodioxol-5-yl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]anilino]-3-ethoxypropan-2-ol (PubChem CID 42838497) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-[4-[5-(1,3-benzodioxol-5-yl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]anilino]-3-ethoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[5-(1,3-benzodioxol-5-yl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]anilino]-3-ethoxypropan-2-ol
• PubChem CID: 42838497
• Molecular Formula: C23H28N4O5
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.21
• IUPAC Name: 1-[4-[5-(1,3-benzodioxol-5-yl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]anilino]-3-ethoxypropan-2-ol
• SMILES: CCOCC(O)CNc1ccc(-n2nc(OC(C)C)nc2-c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C23H28N4O5/c1-4-29-13-19(28)12-24-17-6-8-18(9-7-17)27-22(25-23(26-27)32-15(2)3)16-5-10-20-21(11-16)31-14-30-20/h5-11,15,19,24,28H,4,12-14H2,1-3H3
• InChIKey: OYXVGGQTZYIYRG-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 99.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-[5-(1,3-benzodioxol-5-yl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]anilino]-3-ethoxypropan-2-ol (CID 42838497) is 1-[4-[5-(1,3-benzodioxol-5-yl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]anilino]-3-ethoxypropan-2-ol.

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

The canonical SMILES for 1-[4-[5-(1,3-benzodioxol-5-yl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]anilino]-3-ethoxypropan-2-ol is CCOCC(O)CNc1ccc(-n2nc(OC(C)C)nc2-c2ccc3c(c2)OCO3)cc1.

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

The InChIKey is OYXVGGQTZYIYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-4-29-13-19(28)12-24-17-6-8-18(9-7-17)27-22(25-23(26-27)32-15(2)3)16-5-10-20-21(11-16)31-14-30-20/h5-11,15,19,24,28H,4,12-14H2,1-3H3.

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

1-[4-[5-(1,3-benzodioxol-5-yl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]anilino]-3-ethoxypropan-2-ol has a molecular weight of 440.50 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(1,3-benzodioxol-5-yl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]anilino]-3-ethoxypropan-2-ol is sourced from PubChem (CID 42838497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).