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

C13H11F3N6OS — CID 9273307

IUPAC(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
SMILESC[C@@H](Sc1nnc(C(F)(F)F)n1N)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C13H11F3N6OS/c1-7(10(23)19-9-5-3-2-4-8(9)6-17)24-12-21-20-11(22(12)18)13(14,15)16/h2-5,7H,18H2,1H3,(H,19,23)/t7-/m1/s1
InChIKeyXJUJWJYXPGDSHD-SSDOTTSWSA-N
MW356.33 g/mol
LogP2.00
Rot. Bonds4

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

(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide (PubChem CID 9273307) has the molecular formula C13H11F3N6OS and a molecular weight of 356.33 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
PubChem CID9273307
Molecular FormulaC13H11F3N6OS
Molecular Weight356.33 g/mol
Exact Mass356.07
IUPAC Name(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
SMILESC[C@@H](Sc1nnc(C(F)(F)F)n1N)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C13H11F3N6OS/c1-7(10(23)19-9-5-3-2-4-8(9)6-17)24-12-21-20-11(22(12)18)13(14,15)16/h2-5,7H,18H2,1H3,(H,19,23)/t7-/m1/s1
InChIKeyXJUJWJYXPGDSHD-SSDOTTSWSA-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 (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide with MolForge

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Related Compounds

2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanophenyl)propanamide
CID 78559171
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 51234406
(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide
CID 9381473
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7845394
(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-chloro-5-nitrophenyl)propanamide
CID 51875504
(2S)-2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 40766107
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
CID 1286227
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 7743440
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 51712268
(2R)-N-(2-cyanophenyl)-2-phenylsulfanylpropanamide
CID 2501567
N-(2-cyanophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 43029466

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide?
The IUPAC name of (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide (CID 9273307) is (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide is C[C@@H](Sc1nnc(C(F)(F)F)n1N)C(=O)Nc1ccccc1C#N.
What is the InChIKey of (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide?
The InChIKey is XJUJWJYXPGDSHD-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H11F3N6OS/c1-7(10(23)19-9-5-3-2-4-8(9)6-17)24-12-21-20-11(22(12)18)13(14,15)16/h2-5,7H,18H2,1H3,(H,19,23)/t7-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide?
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-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 (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide is sourced from PubChem (CID 9273307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).