1-[3-(2-cyclopropylethynyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-methyl-4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]but-3-yn-2-ol

C36H25F6N6O3+ — CID 123718373

IUPAC1-[3-(2-cyclopropylethynyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-methyl-4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]but-3-yn-2-ol
SMILESCC(O)(C#Cc1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12)Cn1nc(C#CC2CC2)[n+]2cc(-c3ccc(OC(F)(F)F)cc3)ccc12
InChIInChI=1S/C36H25F6N6O3/c1-34(49,19-18-31-44-43-30-16-9-26(20-46(30)31)24-5-11-28(12-6-24)50-35(37,38)39)22-48-33-17-10-27(21-47(33)32(45-48)15-4-23-2-3-23)25-7-13-29(14-8-25)51-36(40,41)42/h5-14,16-17,20-21,23,49H,2-3,22H2,1H3/q+1
InChIKeyOSVGEHSXDKPERT-UHFFFAOYSA-N
MW703.62 g/mol
LogP6.36
Rot. Bonds6

About 1-[3-(2-cyclopropylethynyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-methyl-4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]but-3-yn-2-ol

1-[3-(2-cyclopropylethynyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-methyl-4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]but-3-yn-2-ol (PubChem CID 123718373) has the molecular formula C36H25F6N6O3+ and a molecular weight of 703.62 g/mol. Its IUPAC name is 1-[3-(2-cyclopropylethynyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-methyl-4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]but-3-yn-2-ol.

Molecular Properties

Compound Name1-[3-(2-cyclopropylethynyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-methyl-4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]but-3-yn-2-ol
PubChem CID123718373
Molecular FormulaC36H25F6N6O3+
Molecular Weight703.62 g/mol
Exact Mass703.19
IUPAC Name1-[3-(2-cyclopropylethynyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-methyl-4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]but-3-yn-2-ol
SMILESCC(O)(C#Cc1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12)Cn1nc(C#CC2CC2)[n+]2cc(-c3ccc(OC(F)(F)F)cc3)ccc12
InChIInChI=1S/C36H25F6N6O3/c1-34(49,19-18-31-44-43-30-16-9-26(20-46(30)31)24-5-11-28(12-6-24)50-35(37,38)39)22-48-33-17-10-27(21-47(33)32(45-48)15-4-23-2-3-23)25-7-13-29(14-8-25)51-36(40,41)42/h5-14,16-17,20-21,23,49H,2-3,22H2,1H3/q+1
InChIKeyOSVGEHSXDKPERT-UHFFFAOYSA-N
XLogP6.36
TPSA90.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.62
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-(2-cyclopropylethynyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-methyl-4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]but-3-yn-2-ol with MolForge

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Related Compounds

GS-458967
CID 58118983
3-(Cyclopropylmethyl)-7-[3-fluoro-4-(2-methylpyridin-4-yl)oxyphenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 49801368
3-(Cyclopropylmethyl)-7-[4-(2-cyclopropylpyridin-4-yl)oxy-3-fluorophenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 66784572
3-(Cyclopropylmethyl)-7-[3-fluoro-4-[(6-methoxypyridin-3-yl)methoxy]phenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 66784675
3-(Cyclopropylmethyl)-7-[4-[(2,6-dimethyl-3-pyridinyl)oxy]-3-fluorophenyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridine
CID 66786131
7-[4-(2,6-Dimethylpyridin-3-yl)oxy-3-fluorophenyl]-3-(ethoxymethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 66787433
6-[4-(Trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 66849404
6-[4-(Difluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 66849571
3-(Difluoromethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 66849729
3-(Cyclopropylmethyl)-7-[4-(2,6-dimethylpyridin-4-yl)oxy-3-fluorophenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 68109605
3-(Cyclopropylmethyl)-7-[3-fluoro-4-[(2,6-dimethyl-3-pyridyl)oxy]phenyl]-8-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyridine
CID 70209638
3-(Cyclopropylmethyl)-7-[4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 137652320

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-cyclopropylethynyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-methyl-4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]but-3-yn-2-ol?
The IUPAC name of 1-[3-(2-cyclopropylethynyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-methyl-4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]but-3-yn-2-ol (CID 123718373) is 1-[3-(2-cyclopropylethynyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-methyl-4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]but-3-yn-2-ol.
What is the SMILES notation for 1-[3-(2-cyclopropylethynyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-methyl-4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]but-3-yn-2-ol?
The canonical SMILES for 1-[3-(2-cyclopropylethynyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-methyl-4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]but-3-yn-2-ol is CC(O)(C#Cc1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12)Cn1nc(C#CC2CC2)[n+]2cc(-c3ccc(OC(F)(F)F)cc3)ccc12.
What is the InChIKey of 1-[3-(2-cyclopropylethynyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-methyl-4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]but-3-yn-2-ol?
The InChIKey is OSVGEHSXDKPERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F6N6O3/c1-34(49,19-18-31-44-43-30-16-9-26(20-46(30)31)24-5-11-28(12-6-24)50-35(37,38)39)22-48-33-17-10-27(21-47(33)32(45-48)15-4-23-2-3-23)25-7-13-29(14-8-25)51-36(40,41)42/h5-14,16-17,20-21,23,49H,2-3,22H2,1H3/q+1.
What are the key properties of 1-[3-(2-cyclopropylethynyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-methyl-4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]but-3-yn-2-ol?
1-[3-(2-cyclopropylethynyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-methyl-4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]but-3-yn-2-ol has a molecular weight of 703.62 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-cyclopropylethynyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-methyl-4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]but-3-yn-2-ol is sourced from PubChem (CID 123718373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).