[3-(4-methylimidazol-1-yl)-6-[2-[8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl] trifluoromethanesulfonate

C25H20F6N6O3S — CID 91418279

IUPAC[3-(4-methylimidazol-1-yl)-6-[2-[8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl] trifluoromethanesulfonate
SMILESCc1cn(-c2ccc(C=Cc3nc4n(n3)CCCC4c3ccccc3C(F)(F)F)nc2OS(=O)(=O)C(F)(F)F)cn1
InChIInChI=1S/C25H20F6N6O3S/c1-15-13-36(14-32-15)20-10-8-16(33-23(20)40-41(38,39)25(29,30)31)9-11-21-34-22-18(6-4-12-37(22)35-21)17-5-2-3-7-19(17)24(26,27)28/h2-3,5,7-11,13-14,18H,4,6,12H2,1H3
InChIKeyRDWPJAGQNVUCQB-UHFFFAOYSA-N
MW598.53 g/mol
LogP5.51
Rot. Bonds6

About [3-(4-methylimidazol-1-yl)-6-[2-[8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl] trifluoromethanesulfonate

[3-(4-methylimidazol-1-yl)-6-[2-[8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 91418279) has the molecular formula C25H20F6N6O3S and a molecular weight of 598.53 g/mol. Its IUPAC name is [3-(4-methylimidazol-1-yl)-6-[2-[8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(4-methylimidazol-1-yl)-6-[2-[8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl] trifluoromethanesulfonate
PubChem CID91418279
Molecular FormulaC25H20F6N6O3S
Molecular Weight598.53 g/mol
Exact Mass598.12
IUPAC Name[3-(4-methylimidazol-1-yl)-6-[2-[8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl] trifluoromethanesulfonate
SMILESCc1cn(-c2ccc(C=Cc3nc4n(n3)CCCC4c3ccccc3C(F)(F)F)nc2OS(=O)(=O)C(F)(F)F)cn1
InChIInChI=1S/C25H20F6N6O3S/c1-15-13-36(14-32-15)20-10-8-16(33-23(20)40-41(38,39)25(29,30)31)9-11-21-34-22-18(6-4-12-37(22)35-21)17-5-2-3-7-19(17)24(26,27)28/h2-3,5,7-11,13-14,18H,4,6,12H2,1H3
InChIKeyRDWPJAGQNVUCQB-UHFFFAOYSA-N
XLogP5.51
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.53
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylimidazol-1-yl)-6-[2-[8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [3-(4-methylimidazol-1-yl)-6-[2-[8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl] trifluoromethanesulfonate (CID 91418279) is [3-(4-methylimidazol-1-yl)-6-[2-[8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(4-methylimidazol-1-yl)-6-[2-[8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(4-methylimidazol-1-yl)-6-[2-[8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl] trifluoromethanesulfonate is Cc1cn(-c2ccc(C=Cc3nc4n(n3)CCCC4c3ccccc3C(F)(F)F)nc2OS(=O)(=O)C(F)(F)F)cn1.
What is the InChIKey of [3-(4-methylimidazol-1-yl)-6-[2-[8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is RDWPJAGQNVUCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N6O3S/c1-15-13-36(14-32-15)20-10-8-16(33-23(20)40-41(38,39)25(29,30)31)9-11-21-34-22-18(6-4-12-37(22)35-21)17-5-2-3-7-19(17)24(26,27)28/h2-3,5,7-11,13-14,18H,4,6,12H2,1H3.
What are the key properties of [3-(4-methylimidazol-1-yl)-6-[2-[8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl] trifluoromethanesulfonate?
[3-(4-methylimidazol-1-yl)-6-[2-[8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 598.53 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylimidazol-1-yl)-6-[2-[8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 91418279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).