(Z)-1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one

C18H14F6N4O — CID 176732636

About (Z)-1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one

(Z)-1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one (PubChem CID 176732636) has the molecular formula C18H14F6N4O and a molecular weight of 416.33 g/mol. Its IUPAC name is (Z)-1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one
• PubChem CID: 176732636
• Molecular Formula: C18H14F6N4O
• Molecular Weight: 416.33 g/mol
• Exact Mass: 416.11
• IUPAC Name: (Z)-1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one
• SMILES: O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C1C2CNCC21
• InChI: InChI=1S/C18H14F6N4O/c19-17(20,21)10-3-9(4-11(5-10)18(22,23)24)16-26-8-28(27-16)2-1-14(29)15-12-6-25-7-13(12)15/h1-5,8,12-13,15,25H,6-7H2/b2-1-
• InChIKey: XXEPFRLZVUDFPG-UPHRSURJSA-N
• XLogP: 3.49
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.33
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one?

The IUPAC name of (Z)-1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one (CID 176732636) is (Z)-1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one.

What is the SMILES notation for (Z)-1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one?

The canonical SMILES for (Z)-1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one is O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C1C2CNCC21.

What is the InChIKey of (Z)-1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one?

The InChIKey is XXEPFRLZVUDFPG-UPHRSURJSA-N. The full InChI is InChI=1S/C18H14F6N4O/c19-17(20,21)10-3-9(4-11(5-10)18(22,23)24)16-26-8-28(27-16)2-1-14(29)15-12-6-25-7-13(12)15/h1-5,8,12-13,15,25H,6-7H2/b2-1-.

What are the key properties of (Z)-1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one?

(Z)-1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one has a molecular weight of 416.33 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176732636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).