3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid

C11H10ClN3O2S — CID 3276159

IUPAC3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid
SMILESO=C(O)CC(Sc1ncn[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3O2S/c12-8-3-1-7(2-4-8)9(5-10(16)17)18-11-13-6-14-15-11/h1-4,6,9H,5H2,(H,16,17)(H,13,14,15)
InChIKeyTUAKPXQSGOXVKB-UHFFFAOYSA-N
MW283.74 g/mol
LogP2.77
Rot. Bonds5

About 3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid

3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid (PubChem CID 3276159) has the molecular formula C11H10ClN3O2S and a molecular weight of 283.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid
PubChem CID3276159
Molecular FormulaC11H10ClN3O2S
Molecular Weight283.74 g/mol
Exact Mass283.02
IUPAC Name3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid
SMILESO=C(O)CC(Sc1ncn[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3O2S/c12-8-3-1-7(2-4-8)9(5-10(16)17)18-11-13-6-14-15-11/h1-4,6,9H,5H2,(H,16,17)(H,13,14,15)
InChIKeyTUAKPXQSGOXVKB-UHFFFAOYSA-N
XLogP2.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-3-ylsulfanyl)-2-propen-1-one
CID 1478923
ethyl phenyl(4H-1,2,4-triazol-3-ylsulfanyl)acetate
CID 2789683
1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)-1-ethanone
CID 712812
2-(4H-1,2,4-triazol-3-ylthio)-2-phenylacetic acid
CID 3755903
methyl 2-(2-chloro-6-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 75503004
methyl (2R)-2-(2-chloro-6-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 97813649
methyl (2S)-2-(2-chloro-6-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 97813650
methyl 3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
CID 121584987
methyl (2S)-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
CID 129471536
methyl (2R)-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
CID 129471537
3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
CID 3276158
2-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
CID 13666011

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid (CID 3276159) is 3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid is O=C(O)CC(Sc1ncn[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid?
The InChIKey is TUAKPXQSGOXVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2S/c12-8-3-1-7(2-4-8)9(5-10(16)17)18-11-13-6-14-15-11/h1-4,6,9H,5H2,(H,16,17)(H,13,14,15).
What are the key properties of 3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid?
3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid has a molecular weight of 283.74 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid is sourced from PubChem (CID 3276159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).