N-[(3R,3aR,6S,6aS)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide

C18H20N8O5 — CID 163146642

About N-[(3R,3aR,6S,6aS)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide

N-[(3R,3aR,6S,6aS)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide (PubChem CID 163146642) has the molecular formula C18H20N8O5 and a molecular weight of 428.41 g/mol. Its IUPAC name is N-[(3R,3aR,6S,6aS)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[(3R,3aR,6S,6aS)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
• PubChem CID: 163146642
• Molecular Formula: C18H20N8O5
• Molecular Weight: 428.41 g/mol
• Exact Mass: 428.16
• IUPAC Name: N-[(3R,3aR,6S,6aS)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
• SMILES: COCC(=O)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cncn2)cc1
• InChI: InChI=1S/C18H20N8O5/c1-28-8-15(27)21-13-6-29-17-14(7-30-16(13)17)26-18(22-23-24-26)31-12-4-2-11(3-5-12)25-10-19-9-20-25/h2-5,9-10,13-14,16-17H,6-8H2,1H3,(H,21,27)/t13-,14+,16-,17+/m1/s1
• InChIKey: LVNSOJWZQFQBOP-WTTBNOFXSA-N
• XLogP: -0.48
• TPSA: 140.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.41
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,6S,6aS)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide?

The IUPAC name of N-[(3R,3aR,6S,6aS)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide (CID 163146642) is N-[(3R,3aR,6S,6aS)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide.

What is the SMILES notation for N-[(3R,3aR,6S,6aS)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide?

The canonical SMILES for N-[(3R,3aR,6S,6aS)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide is COCC(=O)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cncn2)cc1.

What is the InChIKey of N-[(3R,3aR,6S,6aS)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide?

The InChIKey is LVNSOJWZQFQBOP-WTTBNOFXSA-N. The full InChI is InChI=1S/C18H20N8O5/c1-28-8-15(27)21-13-6-29-17-14(7-30-16(13)17)26-18(22-23-24-26)31-12-4-2-11(3-5-12)25-10-19-9-20-25/h2-5,9-10,13-14,16-17H,6-8H2,1H3,(H,21,27)/t13-,14+,16-,17+/m1/s1.

What are the key properties of N-[(3R,3aR,6S,6aS)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide?

N-[(3R,3aR,6S,6aS)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide has a molecular weight of 428.41 g/mol, XLogP of -0.48, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,3aR,6S,6aS)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide is sourced from PubChem (CID 163146642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).