2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide

C19H18ClF3N4O3S — CID 55468243

IUPAC2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
SMILESCCOc1ccc(OCC)c(NC(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c1
InChIInChI=1S/C19H18ClF3N4O3S/c1-3-29-12-5-6-15(30-4-2)14(8-12)24-16(28)10-31-18-26-25-17-13(20)7-11(9-27(17)18)19(21,22)23/h5-9H,3-4,10H2,1-2H3,(H,24,28)
InChIKeyWTCMJUPEMGJQNI-UHFFFAOYSA-N
MW474.89 g/mol
LogP4.93
Rot. Bonds8

About 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide

2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide (PubChem CID 55468243) has the molecular formula C19H18ClF3N4O3S and a molecular weight of 474.89 g/mol. Its IUPAC name is 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
PubChem CID55468243
Molecular FormulaC19H18ClF3N4O3S
Molecular Weight474.89 g/mol
Exact Mass474.07
IUPAC Name2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
SMILESCCOc1ccc(OCC)c(NC(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c1
InChIInChI=1S/C19H18ClF3N4O3S/c1-3-29-12-5-6-15(30-4-2)14(8-12)24-16(28)10-31-18-26-25-17-13(20)7-11(9-27(17)18)19(21,22)23/h5-9H,3-4,10H2,1-2H3,(H,24,28)
InChIKeyWTCMJUPEMGJQNI-UHFFFAOYSA-N
XLogP4.93
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.89
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 3453275
N-(2-chloro-4-methylphenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 4551930
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 3922127
N-(4-bromo-3-methylphenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 4029629
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7870670
1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 52890870
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 4571979
N-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]benzamide
CID 16570286
N-benzyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 5033480
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
CID 37056388
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 55365924
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide
CID 55325526

Frequently Asked Questions

What is the IUPAC name of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide?
The IUPAC name of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide (CID 55468243) is 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide?
The canonical SMILES for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide is CCOc1ccc(OCC)c(NC(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c1.
What is the InChIKey of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide?
The InChIKey is WTCMJUPEMGJQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O3S/c1-3-29-12-5-6-15(30-4-2)14(8-12)24-16(28)10-31-18-26-25-17-13(20)7-11(9-27(17)18)19(21,22)23/h5-9H,3-4,10H2,1-2H3,(H,24,28).
What are the key properties of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide?
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide has a molecular weight of 474.89 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide is sourced from PubChem (CID 55468243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).