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

C13H14F3N5OS — CID 7845416

IUPAC(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1N)C(=O)N(C)c1ccccc1
InChIInChI=1S/C13H14F3N5OS/c1-8(10(22)20(2)9-6-4-3-5-7-9)23-12-19-18-11(21(12)17)13(14,15)16/h3-8H,17H2,1-2H3/t8-/m0/s1
InChIKeyGCIKUGSISUPSLF-QMMMGPOBSA-N
MW345.35 g/mol
LogP2.15
Rot. Bonds4

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

(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide (PubChem CID 7845416) has the molecular formula C13H14F3N5OS and a molecular weight of 345.35 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
PubChem CID7845416
Molecular FormulaC13H14F3N5OS
Molecular Weight345.35 g/mol
Exact Mass345.09
IUPAC Name(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1N)C(=O)N(C)c1ccccc1
InChIInChI=1S/C13H14F3N5OS/c1-8(10(22)20(2)9-6-4-3-5-7-9)23-12-19-18-11(21(12)17)13(14,15)16/h3-8H,17H2,1-2H3/t8-/m0/s1
InChIKeyGCIKUGSISUPSLF-QMMMGPOBSA-N
XLogP2.15
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7845435
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
CID 1286227
(2R)-N-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-N-phenylpropanamide
CID 7365414
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 3627469
(2S)-N-(4-acetamidophenyl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7845326
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 9273307
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 7845406
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylpropanamide
CID 2439999
(2R)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 7474072
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7448441
(2S)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-phenylpropanamide
CID 40518760
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 51712268

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide?
The IUPAC name of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide (CID 7845416) is (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide is C[C@H](Sc1nnc(C(F)(F)F)n1N)C(=O)N(C)c1ccccc1.
What is the InChIKey of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide?
The InChIKey is GCIKUGSISUPSLF-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14F3N5OS/c1-8(10(22)20(2)9-6-4-3-5-7-9)23-12-19-18-11(21(12)17)13(14,15)16/h3-8H,17H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide?
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide has a molecular weight of 345.35 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide is sourced from PubChem (CID 7845416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).