(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide

C15H17F3N4OS — CID 40707237

IUPAC(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)NCCc1ccccc1
InChIInChI=1S/C15H17F3N4OS/c1-10(12(23)19-9-8-11-6-4-3-5-7-11)24-14-21-20-13(22(14)2)15(16,17)18/h3-7,10H,8-9H2,1-2H3,(H,19,23)/t10-/m0/s1
InChIKeyVSFFCBDKVGKLNE-JTQLQIEISA-N
MW358.39 g/mol
LogP2.67
Rot. Bonds6

About (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide

(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide (PubChem CID 40707237) has the molecular formula C15H17F3N4OS and a molecular weight of 358.39 g/mol. Its IUPAC name is (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
PubChem CID40707237
Molecular FormulaC15H17F3N4OS
Molecular Weight358.39 g/mol
Exact Mass358.11
IUPAC Name(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)NCCc1ccccc1
InChIInChI=1S/C15H17F3N4OS/c1-10(12(23)19-9-8-11-6-4-3-5-7-11)24-14-21-20-13(22(14)2)15(16,17)18/h3-7,10H,8-9H2,1-2H3,(H,19,23)/t10-/m0/s1
InChIKeyVSFFCBDKVGKLNE-JTQLQIEISA-N
XLogP2.67
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937518
N-[(4-methylphenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17441704
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]propanamide
CID 30007171
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]propanamide
CID 30007176
(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 8935007
(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 29440459
(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8937767
(2R)-N-(2-ethoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937546
(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 40677942
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 17403540
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 8739783
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 51235908

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
The IUPAC name of (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide (CID 40707237) is (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide is C[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)NCCc1ccccc1.
What is the InChIKey of (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
The InChIKey is VSFFCBDKVGKLNE-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17F3N4OS/c1-10(12(23)19-9-8-11-6-4-3-5-7-11)24-14-21-20-13(22(14)2)15(16,17)18/h3-7,10H,8-9H2,1-2H3,(H,19,23)/t10-/m0/s1.
What are the key properties of (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide has a molecular weight of 358.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 40707237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).