(2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid

C12H12BrN3O2S — CID 100516083

IUPAC(2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
SMILESCC[C@H](Sc1n[nH]c(-c2ccc(Br)cc2)n1)C(=O)O
InChIInChI=1S/C12H12BrN3O2S/c1-2-9(11(17)18)19-12-14-10(15-16-12)7-3-5-8(13)6-4-7/h3-6,9H,2H2,1H3,(H,17,18)(H,14,15,16)/t9-/m0/s1
InChIKeyFZKKSLZIFUIACG-VIFPVBQESA-N
MW342.22 g/mol
LogP3.19
Rot. Bonds5

About (2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid

(2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid (PubChem CID 100516083) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is (2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
PubChem CID100516083
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name(2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
SMILESCC[C@H](Sc1n[nH]c(-c2ccc(Br)cc2)n1)C(=O)O
InChIInChI=1S/C12H12BrN3O2S/c1-2-9(11(17)18)19-12-14-10(15-16-12)7-3-5-8(13)6-4-7/h3-6,9H,2H2,1H3,(H,17,18)(H,14,15,16)/t9-/m0/s1
InChIKeyFZKKSLZIFUIACG-VIFPVBQESA-N
XLogP3.19
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 100515716
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
CID 133150143
methyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 4580280
(2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7908448
ethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2489563
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 47288069
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 18100928
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride
CID 71319951
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7538172
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2161495
(2R)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
CID 100516218
(2S)-1-(4-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556461

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
The IUPAC name of (2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid (CID 100516083) is (2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid.
What is the SMILES notation for (2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
The canonical SMILES for (2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid is CC[C@H](Sc1n[nH]c(-c2ccc(Br)cc2)n1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
The InChIKey is FZKKSLZIFUIACG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-2-9(11(17)18)19-12-14-10(15-16-12)7-3-5-8(13)6-4-7/h3-6,9H,2H2,1H3,(H,17,18)(H,14,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
(2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid has a molecular weight of 342.22 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 100516083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).