7-(4-chlorophenyl)-6-(2-methoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine;ethane;(E)-3-methylpent-2-ene;N-methylpropan-1-imine;1,1,1-trifluoroethane

C34H46ClF3N4O — CID 143380059

IUPAC7-(4-chlorophenyl)-6-(2-methoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine;ethane;(E)-3-methylpent-2-ene;N-methylpropan-1-imine;1,1,1-trifluoroethane
SMILESC/C=C(\C)CC.CC.CC(F)(F)F.CC/C=N/C.COc1ccccc1-c1cn2c(C)nnc2cc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN3O.C6H12.C4H9N.C2H3F3.C2H6/c1-13-22-23-20-11-17(14-7-9-15(21)10-8-14)18(12-24(13)20)16-5-3-4-6-19(16)25-2;1-4-6(3)5-2;1-3-4-5-2;1-2(3,4)5;1-2/h3-12H,1-2H3;4H,5H2,1-3H3;4H,3H2,1-2H3;1H3;1-2H3/b;6-4+;5-4+;;
InChIKeyWUSGEVGERJHIOB-HSLPSXQISA-N
MW619.22 g/mol
LogP11.09
Rot. Bonds5

About 7-(4-chlorophenyl)-6-(2-methoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine;ethane;(E)-3-methylpent-2-ene;N-methylpropan-1-imine;1,1,1-trifluoroethane

7-(4-chlorophenyl)-6-(2-methoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine;ethane;(E)-3-methylpent-2-ene;N-methylpropan-1-imine;1,1,1-trifluoroethane (PubChem CID 143380059) has the molecular formula C34H46ClF3N4O and a molecular weight of 619.22 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-6-(2-methoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine;ethane;(E)-3-methylpent-2-ene;N-methylpropan-1-imine;1,1,1-trifluoroethane.

Molecular Properties

Compound Name7-(4-chlorophenyl)-6-(2-methoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine;ethane;(E)-3-methylpent-2-ene;N-methylpropan-1-imine;1,1,1-trifluoroethane
PubChem CID143380059
Molecular FormulaC34H46ClF3N4O
Molecular Weight619.22 g/mol
Exact Mass618.33
IUPAC Name7-(4-chlorophenyl)-6-(2-methoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine;ethane;(E)-3-methylpent-2-ene;N-methylpropan-1-imine;1,1,1-trifluoroethane
SMILESC/C=C(\C)CC.CC.CC(F)(F)F.CC/C=N/C.COc1ccccc1-c1cn2c(C)nnc2cc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN3O.C6H12.C4H9N.C2H3F3.C2H6/c1-13-22-23-20-11-17(14-7-9-15(21)10-8-14)18(12-24(13)20)16-5-3-4-6-19(16)25-2;1-4-6(3)5-2;1-3-4-5-2;1-2(3,4)5;1-2/h3-12H,1-2H3;4H,5H2,1-3H3;4H,3H2,1-2H3;1H3;1-2H3/b;6-4+;5-4+;;
InChIKeyWUSGEVGERJHIOB-HSLPSXQISA-N
XLogP11.09
TPSA51.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.22
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-(4-chlorophenyl)-6-(2-methoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine;ethane;(E)-3-methylpent-2-ene;N-methylpropan-1-imine;1,1,1-trifluoroethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-6-(2-methoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine;ethane;(E)-3-methylpent-2-ene;N-methylpropan-1-imine;1,1,1-trifluoroethane?
The IUPAC name of 7-(4-chlorophenyl)-6-(2-methoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine;ethane;(E)-3-methylpent-2-ene;N-methylpropan-1-imine;1,1,1-trifluoroethane (CID 143380059) is 7-(4-chlorophenyl)-6-(2-methoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine;ethane;(E)-3-methylpent-2-ene;N-methylpropan-1-imine;1,1,1-trifluoroethane.
What is the SMILES notation for 7-(4-chlorophenyl)-6-(2-methoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine;ethane;(E)-3-methylpent-2-ene;N-methylpropan-1-imine;1,1,1-trifluoroethane?
The canonical SMILES for 7-(4-chlorophenyl)-6-(2-methoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine;ethane;(E)-3-methylpent-2-ene;N-methylpropan-1-imine;1,1,1-trifluoroethane is C/C=C(\C)CC.CC.CC(F)(F)F.CC/C=N/C.COc1ccccc1-c1cn2c(C)nnc2cc1-c1ccc(Cl)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-6-(2-methoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine;ethane;(E)-3-methylpent-2-ene;N-methylpropan-1-imine;1,1,1-trifluoroethane?
The InChIKey is WUSGEVGERJHIOB-HSLPSXQISA-N. The full InChI is InChI=1S/C20H16ClN3O.C6H12.C4H9N.C2H3F3.C2H6/c1-13-22-23-20-11-17(14-7-9-15(21)10-8-14)18(12-24(13)20)16-5-3-4-6-19(16)25-2;1-4-6(3)5-2;1-3-4-5-2;1-2(3,4)5;1-2/h3-12H,1-2H3;4H,5H2,1-3H3;4H,3H2,1-2H3;1H3;1-2H3/b;6-4+;5-4+;;.
What are the key properties of 7-(4-chlorophenyl)-6-(2-methoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine;ethane;(E)-3-methylpent-2-ene;N-methylpropan-1-imine;1,1,1-trifluoroethane?
7-(4-chlorophenyl)-6-(2-methoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine;ethane;(E)-3-methylpent-2-ene;N-methylpropan-1-imine;1,1,1-trifluoroethane has a molecular weight of 619.22 g/mol, XLogP of 11.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-6-(2-methoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine;ethane;(E)-3-methylpent-2-ene;N-methylpropan-1-imine;1,1,1-trifluoroethane is sourced from PubChem (CID 143380059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).