[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-ethyl-methyl-quinoxalin-2-ylazanium

C24H20F6N7O+ — CID 123466422

About [3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-ethyl-methyl-quinoxalin-2-ylazanium

[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-ethyl-methyl-quinoxalin-2-ylazanium (PubChem CID 123466422) has the molecular formula C24H20F6N7O+ and a molecular weight of 536.46 g/mol. Its IUPAC name is [3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-ethyl-methyl-quinoxalin-2-ylazanium.

Molecular Properties

• Compound Name: [3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-ethyl-methyl-quinoxalin-2-ylazanium
• PubChem CID: 123466422
• Molecular Formula: C24H20F6N7O+
• Molecular Weight: 536.46 g/mol
• Exact Mass: 536.16
• IUPAC Name: [3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-ethyl-methyl-quinoxalin-2-ylazanium
• SMILES: CC[N+](C)(NC(=O)C=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cnc2ccccc2n1
• InChI: InChI=1S/C24H19F6N7O/c1-3-37(2,20-13-31-18-6-4-5-7-19(18)33-20)35-21(38)8-9-36-14-32-22(34-36)15-10-16(23(25,26)27)12-17(11-15)24(28,29)30/h4-14H,3H2,1-2H3/p+1
• InChIKey: KPCWWUGSNVNDGE-UHFFFAOYSA-O
• XLogP: 5.09
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-ethyl-methyl-quinoxalin-2-ylazanium?

The IUPAC name of [3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-ethyl-methyl-quinoxalin-2-ylazanium (CID 123466422) is [3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-ethyl-methyl-quinoxalin-2-ylazanium.

What is the SMILES notation for [3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-ethyl-methyl-quinoxalin-2-ylazanium?

The canonical SMILES for [3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-ethyl-methyl-quinoxalin-2-ylazanium is CC[N+](C)(NC(=O)C=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cnc2ccccc2n1.

What is the InChIKey of [3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-ethyl-methyl-quinoxalin-2-ylazanium?

The InChIKey is KPCWWUGSNVNDGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19F6N7O/c1-3-37(2,20-13-31-18-6-4-5-7-19(18)33-20)35-21(38)8-9-36-14-32-22(34-36)15-10-16(23(25,26)27)12-17(11-15)24(28,29)30/h4-14H,3H2,1-2H3/p+1.

What are the key properties of [3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-ethyl-methyl-quinoxalin-2-ylazanium?

[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-ethyl-methyl-quinoxalin-2-ylazanium has a molecular weight of 536.46 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-ethyl-methyl-quinoxalin-2-ylazanium is sourced from PubChem (CID 123466422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).