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

C18H15F6N5O — CID 71494739

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

(Z)-1-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one (PubChem CID 71494739) has the molecular formula C18H15F6N5O and a molecular weight of 431.34 g/mol. Its IUPAC name is (Z)-1-(6-amino-3-azabicyclo[3.1.0]hexan-3-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-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one
• PubChem CID: 71494739
• Molecular Formula: C18H15F6N5O
• Molecular Weight: 431.34 g/mol
• Exact Mass: 431.12
• IUPAC Name: (Z)-1-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one
• SMILES: NC1C2CN(C(=O)/C=C\n3cnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)CC12
• InChI: InChI=1S/C18H15F6N5O/c19-17(20,21)10-3-9(4-11(5-10)18(22,23)24)16-26-8-29(27-16)2-1-14(30)28-6-12-13(7-28)15(12)25/h1-5,8,12-13,15H,6-7,25H2/b2-1-
• InChIKey: CZGCBDKENVMODF-UPHRSURJSA-N
• XLogP: 2.87
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.34
LogP ≤ 5	2.87
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-(6-amino-3-azabicyclo[3.1.0]hexan-3-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-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one (CID 71494739) is (Z)-1-(6-amino-3-azabicyclo[3.1.0]hexan-3-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-(6-amino-3-azabicyclo[3.1.0]hexan-3-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-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one is NC1C2CN(C(=O)/C=C\n3cnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)CC12.

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

The InChIKey is CZGCBDKENVMODF-UPHRSURJSA-N. The full InChI is InChI=1S/C18H15F6N5O/c19-17(20,21)10-3-9(4-11(5-10)18(22,23)24)16-26-8-29(27-16)2-1-14(30)28-6-12-13(7-28)15(12)25/h1-5,8,12-13,15H,6-7,25H2/b2-1-.

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

(Z)-1-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one has a molecular weight of 431.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 71494739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).