(2R)-2-chloropropanoic acid;2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

C13H16ClN3O4S2 — CID 161441258

IUPAC(2R)-2-chloropropanoic acid;2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nnc(-c2cccs2)n1C)C(=O)O.C[C@@H](Cl)C(=O)O
InChIInChI=1S/C10H11N3O2S2.C3H5ClO2/c1-6(9(14)15)17-10-12-11-8(13(10)2)7-4-3-5-16-7;1-2(4)3(5)6/h3-6H,1-2H3,(H,14,15);2H,1H3,(H,5,6)/t;2-/m.1/s1
InChIKeyVZHNSLMPTQJHHS-ARGLLVQISA-N
MW377.88 g/mol
LogP2.81
Rot. Bonds5

About (2R)-2-chloropropanoic acid;2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

(2R)-2-chloropropanoic acid;2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (PubChem CID 161441258) has the molecular formula C13H16ClN3O4S2 and a molecular weight of 377.88 g/mol. Its IUPAC name is (2R)-2-chloropropanoic acid;2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-chloropropanoic acid;2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
PubChem CID161441258
Molecular FormulaC13H16ClN3O4S2
Molecular Weight377.88 g/mol
Exact Mass377.03
IUPAC Name(2R)-2-chloropropanoic acid;2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nnc(-c2cccs2)n1C)C(=O)O.C[C@@H](Cl)C(=O)O
InChIInChI=1S/C10H11N3O2S2.C3H5ClO2/c1-6(9(14)15)17-10-12-11-8(13(10)2)7-4-3-5-16-7;1-2(4)3(5)6/h3-6H,1-2H3,(H,14,15);2H,1H3,(H,5,6)/t;2-/m.1/s1
InChIKeyVZHNSLMPTQJHHS-ARGLLVQISA-N
XLogP2.81
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2R)-2-chloropropanoic acid;2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-(4-fluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 51280542
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16608867
N-tert-butyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51280582
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 51280516
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide
CID 47145785
(2R)-N-(2,6-dimethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1375456
N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17402916
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9484439
N-cycloheptyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17450345
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)propanamide
CID 24559313
N-(2,4-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51280586
N-(2,5-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51280587

Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloropropanoic acid;2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-chloropropanoic acid;2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (CID 161441258) is (2R)-2-chloropropanoic acid;2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-chloropropanoic acid;2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-chloropropanoic acid;2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is CC(Sc1nnc(-c2cccs2)n1C)C(=O)O.C[C@@H](Cl)C(=O)O.
What is the InChIKey of (2R)-2-chloropropanoic acid;2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The InChIKey is VZHNSLMPTQJHHS-ARGLLVQISA-N. The full InChI is InChI=1S/C10H11N3O2S2.C3H5ClO2/c1-6(9(14)15)17-10-12-11-8(13(10)2)7-4-3-5-16-7;1-2(4)3(5)6/h3-6H,1-2H3,(H,14,15);2H,1H3,(H,5,6)/t;2-/m.1/s1.
What are the key properties of (2R)-2-chloropropanoic acid;2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
(2R)-2-chloropropanoic acid;2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid has a molecular weight of 377.88 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloropropanoic acid;2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 161441258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).