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

C11H9ClN3O2S- — CID 3276158

IUPAC3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
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)/p-1
InChIKeyTUAKPXQSGOXVKB-UHFFFAOYSA-M
MW282.73 g/mol
LogP1.43
Rot. Bonds5

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

3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate (PubChem CID 3276158) has the molecular formula C11H9ClN3O2S- and a molecular weight of 282.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
PubChem CID3276158
Molecular FormulaC11H9ClN3O2S-
Molecular Weight282.73 g/mol
Exact Mass282.01
IUPAC Name3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
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)/p-1
InChIKeyTUAKPXQSGOXVKB-UHFFFAOYSA-M
XLogP1.43
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate?
The IUPAC name of 3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate (CID 3276158) is 3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate.
What is the SMILES notation for 3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate?
The canonical SMILES for 3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate 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)propanoate?
The InChIKey is TUAKPXQSGOXVKB-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate?
3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate has a molecular weight of 282.73 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate is sourced from PubChem (CID 3276158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).