5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide

C22H16Cl2N4O5 — CID 19465673

About 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide

5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide (PubChem CID 19465673) has the molecular formula C22H16Cl2N4O5 and a molecular weight of 487.30 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
• PubChem CID: 19465673
• Molecular Formula: C22H16Cl2N4O5
• Molecular Weight: 487.30 g/mol
• Exact Mass: 486.05
• IUPAC Name: 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
• SMILES: O=C(Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1)c1ccc(COc2ccc3c(c2)OCO3)o1
• InChI: InChI=1S/C22H16Cl2N4O5/c23-16-4-1-13(7-17(16)24)9-28-11-25-22(27-28)26-21(29)19-6-3-15(33-19)10-30-14-2-5-18-20(8-14)32-12-31-18/h1-8,11H,9-10,12H2,(H,26,27,29)
• InChIKey: LFQFYUDUXDVQQN-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 100.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.30
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?

The IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide (CID 19465673) is 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?

The canonical SMILES for 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide is O=C(Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1)c1ccc(COc2ccc3c(c2)OCO3)o1.

What is the InChIKey of 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?

The InChIKey is LFQFYUDUXDVQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O5/c23-16-4-1-13(7-17(16)24)9-28-11-25-22(27-28)26-21(29)19-6-3-15(33-19)10-30-14-2-5-18-20(8-14)32-12-31-18/h1-8,11H,9-10,12H2,(H,26,27,29).

What are the key properties of 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?

5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide has a molecular weight of 487.30 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 19465673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).