ethane;1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine

C23H36FN7 — CID 142996620

About ethane;1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine

ethane;1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine (PubChem CID 142996620) has the molecular formula C23H36FN7 and a molecular weight of 429.59 g/mol. Its IUPAC name is ethane;1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine.

Molecular Properties

• Compound Name: ethane;1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine
• PubChem CID: 142996620
• Molecular Formula: C23H36FN7
• Molecular Weight: 429.59 g/mol
• Exact Mass: 429.30
• IUPAC Name: ethane;1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine
• SMILES: CC.CC/C=C\C/N=C(/CF)c1nccn1CC1=C(CCC)C2N=C(CC)NN2C=N1
• InChI: InChI=1S/C21H30FN7.C2H6/c1-4-7-8-10-23-17(13-22)21-24-11-12-28(21)14-18-16(9-5-2)20-26-19(6-3)27-29(20)15-25-18;1-2/h7-8,11-12,15,20H,4-6,9-10,13-14H2,1-3H3,(H,26,27);1-2H3/b8-7-,23-17-
• InChIKey: ONAKJNLEACZJIF-BQKOBPQWSA-N
• XLogP: 4.68
• TPSA: 70.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.59
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine?

The IUPAC name of ethane;1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine (CID 142996620) is ethane;1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine.

What is the SMILES notation for ethane;1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine?

The canonical SMILES for ethane;1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine is CC.CC/C=C\C/N=C(/CF)c1nccn1CC1=C(CCC)C2N=C(CC)NN2C=N1.

What is the InChIKey of ethane;1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine?

The InChIKey is ONAKJNLEACZJIF-BQKOBPQWSA-N. The full InChI is InChI=1S/C21H30FN7.C2H6/c1-4-7-8-10-23-17(13-22)21-24-11-12-28(21)14-18-16(9-5-2)20-26-19(6-3)27-29(20)15-25-18;1-2/h7-8,11-12,15,20H,4-6,9-10,13-14H2,1-3H3,(H,26,27);1-2H3/b8-7-,23-17-;.

What are the key properties of ethane;1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine?

ethane;1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine has a molecular weight of 429.59 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine is sourced from PubChem (CID 142996620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).