N-(4-methoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide

C17H15F3N4O2S — CID 46513852

IUPACN-(4-methoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nnc3ccc(C(F)(F)F)cn23)cc1
InChIInChI=1S/C17H15F3N4O2S/c1-10(15(25)21-12-4-6-13(26-2)7-5-12)27-16-23-22-14-8-3-11(9-24(14)16)17(18,19)20/h3-10H,1-2H3,(H,21,25)
InChIKeyIYKCPSDLNBDREH-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.88
Rot. Bonds5

About N-(4-methoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide

N-(4-methoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide (PubChem CID 46513852) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide
PubChem CID46513852
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC NameN-(4-methoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nnc3ccc(C(F)(F)F)cn23)cc1
InChIInChI=1S/C17H15F3N4O2S/c1-10(15(25)21-12-4-6-13(26-2)7-5-12)27-16-23-22-14-8-3-11(9-24(14)16)17(18,19)20/h3-10H,1-2H3,(H,21,25)
InChIKeyIYKCPSDLNBDREH-UHFFFAOYSA-N
XLogP3.88
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(4-methoxy-2-nitrophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide
CID 31613825
N-(3-methoxyphenyl)-2-phenyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 55516050
(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 8935017
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 46435734
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7845230
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 18231194
(2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide
CID 31611934
1-(4-ethylpiperazin-1-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-1-one
CID 51335054
(2S)-N-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7812828
N-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500522
N-cyclopentyl-3-methyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]butanamide
CID 86920617
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7879548

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide (CID 46513852) is N-(4-methoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide is COc1ccc(NC(=O)C(C)Sc2nnc3ccc(C(F)(F)F)cn23)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide?
The InChIKey is IYKCPSDLNBDREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c1-10(15(25)21-12-4-6-13(26-2)7-5-12)27-16-23-22-14-8-3-11(9-24(14)16)17(18,19)20/h3-10H,1-2H3,(H,21,25).
What are the key properties of N-(4-methoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide?
N-(4-methoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide has a molecular weight of 396.39 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 46513852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).