[3-[(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid

C19H15F6N5O3 — CID 122504696

About [3-[(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid

[3-[(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid (PubChem CID 122504696) has the molecular formula C19H15F6N5O3 and a molecular weight of 475.35 g/mol. Its IUPAC name is [3-[(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [3-[(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid
• PubChem CID: 122504696
• Molecular Formula: C19H15F6N5O3
• Molecular Weight: 475.35 g/mol
• Exact Mass: 475.11
• IUPAC Name: [3-[(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid
• SMILES: O=C(O)NC1C2CN(C(=O)/C=C/n3cnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)CC21
• InChI: InChI=1S/C19H15F6N5O3/c20-18(21,22)10-3-9(4-11(5-10)19(23,24)25)16-26-8-30(28-16)2-1-14(31)29-6-12-13(7-29)15(12)27-17(32)33/h1-5,8,12-13,15,27H,6-7H2,(H,32,33)/b2-1+
• InChIKey: HTPIYAMKZFFGSX-OWOJBTEDSA-N
• XLogP: 3.18
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.35
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
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 [3-[(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid?

The IUPAC name of [3-[(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid (CID 122504696) is [3-[(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid.

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

The canonical SMILES for [3-[(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid is O=C(O)NC1C2CN(C(=O)/C=C/n3cnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)CC21.

What is the InChIKey of [3-[(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid?

The InChIKey is HTPIYAMKZFFGSX-OWOJBTEDSA-N. The full InChI is InChI=1S/C19H15F6N5O3/c20-18(21,22)10-3-9(4-11(5-10)19(23,24)25)16-26-8-30(28-16)2-1-14(31)29-6-12-13(7-29)15(12)27-17(32)33/h1-5,8,12-13,15,27H,6-7H2,(H,32,33)/b2-1+.

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

[3-[(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid has a molecular weight of 475.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid is sourced from PubChem (CID 122504696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).