methylidene-[1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2,4,5-trifluorophenyl)methyl]but-3-enylidene]azanium

C18H16F6N5+ — CID 163662021

About methylidene-[1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2,4,5-trifluorophenyl)methyl]but-3-enylidene]azanium

methylidene-[1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2,4,5-trifluorophenyl)methyl]but-3-enylidene]azanium (PubChem CID 163662021) has the molecular formula C18H16F6N5+ and a molecular weight of 416.35 g/mol. Its IUPAC name is methylidene-[1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2,4,5-trifluorophenyl)methyl]but-3-enylidene]azanium.

Molecular Properties

• Compound Name: methylidene-[1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2,4,5-trifluorophenyl)methyl]but-3-enylidene]azanium
• PubChem CID: 163662021
• Molecular Formula: C18H16F6N5+
• Molecular Weight: 416.35 g/mol
• Exact Mass: 416.13
• IUPAC Name: methylidene-[1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2,4,5-trifluorophenyl)methyl]but-3-enylidene]azanium
• SMILES: C=[N+]=C(CC(=C)Cc1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1
• InChI: InChI=1S/C18H16F6N5/c1-10(5-11-7-13(20)14(21)8-12(11)19)6-15(25-2)28-3-4-29-16(9-28)26-27-17(29)18(22,23)24/h7-8H,1-6,9H2/q+1
• InChIKey: XELFNQTZKFQEIJ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 48.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.35
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methylidene-[1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2,4,5-trifluorophenyl)methyl]but-3-enylidene]azanium?

The IUPAC name of methylidene-[1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2,4,5-trifluorophenyl)methyl]but-3-enylidene]azanium (CID 163662021) is methylidene-[1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2,4,5-trifluorophenyl)methyl]but-3-enylidene]azanium.

What is the SMILES notation for methylidene-[1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2,4,5-trifluorophenyl)methyl]but-3-enylidene]azanium?

The canonical SMILES for methylidene-[1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2,4,5-trifluorophenyl)methyl]but-3-enylidene]azanium is C=[N+]=C(CC(=C)Cc1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1.

What is the InChIKey of methylidene-[1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2,4,5-trifluorophenyl)methyl]but-3-enylidene]azanium?

The InChIKey is XELFNQTZKFQEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N5/c1-10(5-11-7-13(20)14(21)8-12(11)19)6-15(25-2)28-3-4-29-16(9-28)26-27-17(29)18(22,23)24/h7-8H,1-6,9H2/q+1.

What are the key properties of methylidene-[1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2,4,5-trifluorophenyl)methyl]but-3-enylidene]azanium?

methylidene-[1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2,4,5-trifluorophenyl)methyl]but-3-enylidene]azanium has a molecular weight of 416.35 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methylidene-[1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2,4,5-trifluorophenyl)methyl]but-3-enylidene]azanium is sourced from PubChem (CID 163662021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).