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

C13H11F3N6OS — CID 7845394

IUPAC(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1N)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C13H11F3N6OS/c1-7(10(23)19-9-4-2-3-8(5-9)6-17)24-12-21-20-11(22(12)18)13(14,15)16/h2-5,7H,18H2,1H3,(H,19,23)/t7-/m0/s1
InChIKeyOAYBZSMIEZDWPW-ZETCQYMHSA-N
MW356.33 g/mol
LogP2.00
Rot. Bonds4

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

(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide (PubChem CID 7845394) has the molecular formula C13H11F3N6OS and a molecular weight of 356.33 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
PubChem CID7845394
Molecular FormulaC13H11F3N6OS
Molecular Weight356.33 g/mol
Exact Mass356.07
IUPAC Name(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1N)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C13H11F3N6OS/c1-7(10(23)19-9-4-2-3-8(5-9)6-17)24-12-21-20-11(22(12)18)13(14,15)16/h2-5,7H,18H2,1H3,(H,19,23)/t7-/m0/s1
InChIKeyOAYBZSMIEZDWPW-ZETCQYMHSA-N
XLogP2.00
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide 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

(2S)-2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide
CID 9274086
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7989719
(2S)-N-(4-acetamidophenyl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7845326
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 78456043
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 9273307
N-(3-cyanophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanamide
CID 46648435
N-(3-cyanophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 78797006
ethyl 2-[5-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387531
N-(3-cyanophenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51184709
(2S)-N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40529318
(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7814206
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 4968095

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide?
The IUPAC name of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide (CID 7845394) is (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide is C[C@H](Sc1nnc(C(F)(F)F)n1N)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide?
The InChIKey is OAYBZSMIEZDWPW-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H11F3N6OS/c1-7(10(23)19-9-4-2-3-8(5-9)6-17)24-12-21-20-11(22(12)18)13(14,15)16/h2-5,7H,18H2,1H3,(H,19,23)/t7-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide?
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide has a molecular weight of 356.33 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-(3-cyanophenyl)propanamide is sourced from PubChem (CID 7845394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).