(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide

C15H15F3N6OS — CID 7845435

IUPAC(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
SMILESC[C@@H](Sc1nnc(C(F)(F)F)n1N)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C15H15F3N6OS/c1-10(26-14-22-21-13(24(14)20)15(16,17)18)12(25)23(9-5-8-19)11-6-3-2-4-7-11/h2-4,6-7,10H,5,9,20H2,1H3/t10-/m1/s1
InChIKeyJSJSZKLUWBTDRG-SNVBAGLBSA-N
MW384.39 g/mol
LogP2.44
Rot. Bonds6

About (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide

(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide (PubChem CID 7845435) has the molecular formula C15H15F3N6OS and a molecular weight of 384.39 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
PubChem CID7845435
Molecular FormulaC15H15F3N6OS
Molecular Weight384.39 g/mol
Exact Mass384.10
IUPAC Name(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
SMILESC[C@@H](Sc1nnc(C(F)(F)F)n1N)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C15H15F3N6OS/c1-10(26-14-22-21-13(24(14)20)15(16,17)18)12(25)23(9-5-8-19)11-6-3-2-4-7-11/h2-4,6-7,10H,5,9,20H2,1H3/t10-/m1/s1
InChIKeyJSJSZKLUWBTDRG-SNVBAGLBSA-N
XLogP2.44
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide with MolForge

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Related Compounds

(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 7845416
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 41189981
(2S)-N-(2-cyanoethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-N-phenylpropanamide
CID 7786223
(2R)-N-(2-cyanoethyl)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762387
(2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 7866721
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 42982063
N-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4817689
N-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46827143
(2S)-N-(2-cyanoethyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7812820
(2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 7877968
(2S)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7420219
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 9273307

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide?
The IUPAC name of (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide (CID 7845435) is (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide is C[C@@H](Sc1nnc(C(F)(F)F)n1N)C(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide?
The InChIKey is JSJSZKLUWBTDRG-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H15F3N6OS/c1-10(26-14-22-21-13(24(14)20)15(16,17)18)12(25)23(9-5-8-19)11-6-3-2-4-7-11/h2-4,6-7,10H,5,9,20H2,1H3/t10-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide?
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide has a molecular weight of 384.39 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide is sourced from PubChem (CID 7845435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).