1-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone

C21H14F3N3O2S — CID 38842543

IUPAC1-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc2ccc(C(F)(F)F)cn12)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H14F3N3O2S/c22-21(23,24)15-8-11-19-25-26-20(27(19)12-15)30-13-18(28)14-6-9-17(10-7-14)29-16-4-2-1-3-5-16/h1-12H,13H2
InChIKeyDQRKBNJOPVUTCI-UHFFFAOYSA-N
MW429.42 g/mol
LogP5.52
Rot. Bonds6

About 1-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone

1-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone (PubChem CID 38842543) has the molecular formula C21H14F3N3O2S and a molecular weight of 429.42 g/mol. Its IUPAC name is 1-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone
PubChem CID38842543
Molecular FormulaC21H14F3N3O2S
Molecular Weight429.42 g/mol
Exact Mass429.08
IUPAC Name1-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc2ccc(C(F)(F)F)cn12)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H14F3N3O2S/c22-21(23,24)15-8-11-19-25-26-20(27(19)12-15)30-13-18(28)14-6-9-17(10-7-14)29-16-4-2-1-3-5-16/h1-12H,13H2
InChIKeyDQRKBNJOPVUTCI-UHFFFAOYSA-N
XLogP5.52
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-naphthalen-2-yl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone
CID 31610753
1-(4-phenoxyphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone
CID 1284756
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanone
CID 18283011
N-(2-iodophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31610582
N-(2-chlorophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31609768
N-[(3-methoxyphenyl)methyl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 32661403
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7870670
N-[2-(4-ethoxyphenoxy)ethyl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31613632
1-(4-phenylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 972377
2-methyl-1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-2-ol
CID 110932451
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone
CID 31612869
N-(3,5-dimethylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 44773888

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone (CID 38842543) is 1-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone is O=C(CSc1nnc2ccc(C(F)(F)F)cn12)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone?
The InChIKey is DQRKBNJOPVUTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2S/c22-21(23,24)15-8-11-19-25-26-20(27(19)12-15)30-13-18(28)14-6-9-17(10-7-14)29-16-4-2-1-3-5-16/h1-12H,13H2.
What are the key properties of 1-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone?
1-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone has a molecular weight of 429.42 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 38842543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).