ethane;(Z)-N-[(E)-1-fluorobut-1-enyl]ethanimine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine

C21H34FN7 — CID 142996732

About ethane;(Z)-N-[(E)-1-fluorobut-1-enyl]ethanimine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine

ethane;(Z)-N-[(E)-1-fluorobut-1-enyl]ethanimine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 142996732) has the molecular formula C21H34FN7 and a molecular weight of 403.55 g/mol. Its IUPAC name is ethane;(Z)-N-[(E)-1-fluorobut-1-enyl]ethanimine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

• Compound Name: ethane;(Z)-N-[(E)-1-fluorobut-1-enyl]ethanimine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
• PubChem CID: 142996732
• Molecular Formula: C21H34FN7
• Molecular Weight: 403.55 g/mol
• Exact Mass: 403.29
• IUPAC Name: ethane;(Z)-N-[(E)-1-fluorobut-1-enyl]ethanimine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
• SMILES: C/C=N\C(F)=C/CC.CC.CCCC1=C(Cn2ccnc2)N=CN2C(C)=NNC12
• InChI: InChI=1S/C13H18N6.C6H10FN.C2H6/c1-3-4-11-12(7-18-6-5-14-8-18)15-9-19-10(2)16-17-13(11)19;1-3-5-6(7)8-4-2;1-2/h5-6,8-9,13,17H,3-4,7H2,1-2H3;4-5H,3H2,1-2H3;1-2H3/b;6-5-,8-4-
• InChIKey: HJDBXPGQPOIQDW-QGWGZDBESA-N
• XLogP: 4.87
• TPSA: 70.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.55
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-N-[(E)-1-fluorobut-1-enyl]ethanimine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine?

The IUPAC name of ethane;(Z)-N-[(E)-1-fluorobut-1-enyl]ethanimine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine (CID 142996732) is ethane;(Z)-N-[(E)-1-fluorobut-1-enyl]ethanimine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine.

What is the SMILES notation for ethane;(Z)-N-[(E)-1-fluorobut-1-enyl]ethanimine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine?

The canonical SMILES for ethane;(Z)-N-[(E)-1-fluorobut-1-enyl]ethanimine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine is C/C=N\C(F)=C/CC.CC.CCCC1=C(Cn2ccnc2)N=CN2C(C)=NNC12.

What is the InChIKey of ethane;(Z)-N-[(E)-1-fluorobut-1-enyl]ethanimine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine?

The InChIKey is HJDBXPGQPOIQDW-QGWGZDBESA-N. The full InChI is InChI=1S/C13H18N6.C6H10FN.C2H6/c1-3-4-11-12(7-18-6-5-14-8-18)15-9-19-10(2)16-17-13(11)19;1-3-5-6(7)8-4-2;1-2/h5-6,8-9,13,17H,3-4,7H2,1-2H3;4-5H,3H2,1-2H3;1-2H3/b;6-5-,8-4-;.

What are the key properties of ethane;(Z)-N-[(E)-1-fluorobut-1-enyl]ethanimine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine?

ethane;(Z)-N-[(E)-1-fluorobut-1-enyl]ethanimine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 403.55 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(Z)-N-[(E)-1-fluorobut-1-enyl]ethanimine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 142996732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).