2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

C11H10ClN3O2S — CID 132648667

IUPAC2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCC(Sc1n[nH]c(-c2ccc(Cl)cc2)n1)C(=O)O
InChIInChI=1S/C11H10ClN3O2S/c1-6(10(16)17)18-11-13-9(14-15-11)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,16,17)(H,13,14,15)
InChIKeyPZYIYUOVNPIVBS-UHFFFAOYSA-N
MW283.74 g/mol
LogP2.69
Rot. Bonds4

About 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 132648667) has the molecular formula C11H10ClN3O2S and a molecular weight of 283.74 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID132648667
Molecular FormulaC11H10ClN3O2S
Molecular Weight283.74 g/mol
Exact Mass283.02
IUPAC Name2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCC(Sc1n[nH]c(-c2ccc(Cl)cc2)n1)C(=O)O
InChIInChI=1S/C11H10ClN3O2S/c1-6(10(16)17)18-11-13-9(14-15-11)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,16,17)(H,13,14,15)
InChIKeyPZYIYUOVNPIVBS-UHFFFAOYSA-N
XLogP2.69
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid with MolForge

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Related Compounds

3-(4-Chlorophenyl)-5-(methylthio)-4H-1,2,4-triazole
CID 449127
ethyl 2-[5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]acetate
CID 1483083
5-(4-Chlorophenyl)-3-[5-hydroxy-4-pyrone-2-yl-methylmercapto]-4-amino-1,2,4-triazole (6j)
CID 118704744
Isopropyl ((4-amino-5-(2,4-dichlorophenyl)-4H-1,2,4-triazol-3-YL)thio)acetate
CID 663047
Isopropyl ((4-amino-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-YL)thio)acetate
CID 663111
2-((4-Amino-5-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
CID 662700
[4-Allyl-5-(3-chloro-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 665118
3-(4-chlorophenyl)-5-(methylsulfonyl)-1H-1,2,4-triazole
CID 726128
5-(2-Chlorophenyl)-3-(methylsulfanyl)-1H-1,2,4-triazole
CID 12571200
5-(2-Chlorophenyl)-3-(ethylsulfanyl)-1H-1,2,4-triazole
CID 20481214
2-{[5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 362210
2-((5-(2,4-dichlorophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 794139

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 132648667) is 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is CC(Sc1n[nH]c(-c2ccc(Cl)cc2)n1)C(=O)O.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is PZYIYUOVNPIVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2S/c1-6(10(16)17)18-11-13-9(14-15-11)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 283.74 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 132648667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).