(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide

C11H11BrFN5OS — CID 8949236

IUPAC(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide
SMILESC[C@H](Sc1nncn1N)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFN5OS/c1-6(20-11-17-15-5-18(11)14)10(19)16-9-3-2-7(12)4-8(9)13/h2-6H,14H2,1H3,(H,16,19)/t6-/m0/s1
InChIKeyIYQQJTLBLXUNIJ-LURJTMIESA-N
MW360.21 g/mol
LogP2.01
Rot. Bonds4

About (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide

(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide (PubChem CID 8949236) has the molecular formula C11H11BrFN5OS and a molecular weight of 360.21 g/mol. Its IUPAC name is (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide
PubChem CID8949236
Molecular FormulaC11H11BrFN5OS
Molecular Weight360.21 g/mol
Exact Mass358.99
IUPAC Name(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide
SMILESC[C@H](Sc1nncn1N)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFN5OS/c1-6(20-11-17-15-5-18(11)14)10(19)16-9-3-2-7(12)4-8(9)13/h2-6H,14H2,1H3,(H,16,19)/t6-/m0/s1
InChIKeyIYQQJTLBLXUNIJ-LURJTMIESA-N
XLogP2.01
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)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

(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide
CID 7743454
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 7743321
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 7977899
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 8949300
(2S)-N-(4-bromo-2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40665575
(2S)-N-(4-bromo-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 40953714
N-(2,4-difluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234160
2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide
CID 18894169
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(2R)-butan-2-yl]phenyl]propanamide
CID 7977762
2-amino-N-(4-bromo-2-fluorophenyl)propanamide
CID 24708230
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 45134923
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7977493

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide (CID 8949236) is (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide is C[C@H](Sc1nncn1N)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide?
The InChIKey is IYQQJTLBLXUNIJ-LURJTMIESA-N. The full InChI is InChI=1S/C11H11BrFN5OS/c1-6(20-11-17-15-5-18(11)14)10(19)16-9-3-2-7(12)4-8(9)13/h2-6H,14H2,1H3,(H,16,19)/t6-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide?
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide has a molecular weight of 360.21 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide is sourced from PubChem (CID 8949236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).