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

C15H17F3N4OS — CID 30007171

IUPAC(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]propanamide
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C15H17F3N4OS/c1-9(11-7-5-4-6-8-11)19-12(23)10(2)24-14-21-20-13(22(14)3)15(16,17)18/h4-10H,1-3H3,(H,19,23)/t9-,10+/m1/s1
InChIKeyGKESVUDYCWYWOM-ZJUUUORDSA-N
MW358.39 g/mol
LogP3.19
Rot. Bonds5

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

(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]propanamide (PubChem CID 30007171) 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-[(1R)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]propanamide
PubChem CID30007171
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-[(1R)-1-phenylethyl]propanamide
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C15H17F3N4OS/c1-9(11-7-5-4-6-8-11)19-12(23)10(2)24-14-21-20-13(22(14)3)15(16,17)18/h4-10H,1-3H3,(H,19,23)/t9-,10+/m1/s1
InChIKeyGKESVUDYCWYWOM-ZJUUUORDSA-N
XLogP3.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]propanamide
CID 30007176
(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 29440459
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 40707237
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 78764288
N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977579
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
CID 1286227
(2S)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937518
(2R)-N-(2-ethoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937546
N-benzhydryl-2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2944407
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(1-phenylethyl)propanamide
CID 71984519
N-[(4-methylphenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17441704
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7815480

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]propanamide?
The IUPAC name of (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]propanamide (CID 30007171) is (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]propanamide.
What is the SMILES notation for (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]propanamide?
The canonical SMILES for (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]propanamide is C[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]propanamide?
The InChIKey is GKESVUDYCWYWOM-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H17F3N4OS/c1-9(11-7-5-4-6-8-11)19-12(23)10(2)24-14-21-20-13(22(14)3)15(16,17)18/h4-10H,1-3H3,(H,19,23)/t9-,10+/m1/s1.
What are the key properties of (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]propanamide?
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]propanamide has a molecular weight of 358.39 g/mol, XLogP of 3.19, 5 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-[(1R)-1-phenylethyl]propanamide is sourced from PubChem (CID 30007171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).