N-[(3S,3aR,6S,6aR)-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]cyclopropanecarboxamide

C19H20N8O4 — CID 11886256

About N-[(3S,3aR,6S,6aR)-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]cyclopropanecarboxamide

N-[(3S,3aR,6S,6aR)-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]cyclopropanecarboxamide (PubChem CID 11886256) has the molecular formula C19H20N8O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is N-[(3S,3aR,6S,6aR)-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]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(3S,3aR,6S,6aR)-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]cyclopropanecarboxamide
• PubChem CID: 11886256
• Molecular Formula: C19H20N8O4
• Molecular Weight: 424.42 g/mol
• Exact Mass: 424.16
• IUPAC Name: N-[(3S,3aR,6S,6aR)-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]cyclopropanecarboxamide
• SMILES: O=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cncn2)cc1)C1CC1
• InChI: InChI=1S/C19H20N8O4/c28-18(11-1-2-11)22-14-7-29-17-15(8-30-16(14)17)27-19(23-24-25-27)31-13-5-3-12(4-6-13)26-10-20-9-21-26/h3-6,9-11,14-17H,1-2,7-8H2,(H,22,28)/t14-,15-,16+,17+/m0/s1
• InChIKey: VWIUDHCMXBJCLC-MWDXBVQZSA-N
• XLogP: 0.28
• TPSA: 131.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.42
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6S,6aR)-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]cyclopropanecarboxamide?

The IUPAC name of N-[(3S,3aR,6S,6aR)-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]cyclopropanecarboxamide (CID 11886256) is N-[(3S,3aR,6S,6aR)-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]cyclopropanecarboxamide.

What is the SMILES notation for N-[(3S,3aR,6S,6aR)-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]cyclopropanecarboxamide?

The canonical SMILES for N-[(3S,3aR,6S,6aR)-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]cyclopropanecarboxamide is O=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cncn2)cc1)C1CC1.

What is the InChIKey of N-[(3S,3aR,6S,6aR)-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]cyclopropanecarboxamide?

The InChIKey is VWIUDHCMXBJCLC-MWDXBVQZSA-N. The full InChI is InChI=1S/C19H20N8O4/c28-18(11-1-2-11)22-14-7-29-17-15(8-30-16(14)17)27-19(23-24-25-27)31-13-5-3-12(4-6-13)26-10-20-9-21-26/h3-6,9-11,14-17H,1-2,7-8H2,(H,22,28)/t14-,15-,16+,17+/m0/s1.

What are the key properties of N-[(3S,3aR,6S,6aR)-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]cyclopropanecarboxamide?

N-[(3S,3aR,6S,6aR)-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]cyclopropanecarboxamide has a molecular weight of 424.42 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,3aR,6S,6aR)-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]cyclopropanecarboxamide is sourced from PubChem (CID 11886256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).