3-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol

C11H12ClN3O2S — CID 110879424

IUPAC3-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
SMILESOCC(O)CSc1nncn1-c1cccc(Cl)c1
InChIInChI=1S/C11H12ClN3O2S/c12-8-2-1-3-9(4-8)15-7-13-14-11(15)18-6-10(17)5-16/h1-4,7,10,16-17H,5-6H2
InChIKeyWYHQBXFZUIFYFJ-UHFFFAOYSA-N
MW285.76 g/mol
LogP1.37
Rot. Bonds5

About 3-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol

3-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol (PubChem CID 110879424) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is 3-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
PubChem CID110879424
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC Name3-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
SMILESOCC(O)CSc1nncn1-c1cccc(Cl)c1
InChIInChI=1S/C11H12ClN3O2S/c12-8-2-1-3-9(4-8)15-7-13-14-11(15)18-6-10(17)5-16/h1-4,7,10,16-17H,5-6H2
InChIKeyWYHQBXFZUIFYFJ-UHFFFAOYSA-N
XLogP1.37
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole
CID 47096049
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 40568479
N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568574
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 40568353
4-(3-chlorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 91150494
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide
CID 47169106
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 40568627
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-dimethylbutyl)acetamide
CID 34712063
4-(3-chlorophenyl)-3-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole
CID 25357022
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)-phenylmethyl]acetamide
CID 55597473
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 17441415
4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 112842698

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol (CID 110879424) is 3-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol is OCC(O)CSc1nncn1-c1cccc(Cl)c1.
What is the InChIKey of 3-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol?
The InChIKey is WYHQBXFZUIFYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S/c12-8-2-1-3-9(4-8)15-7-13-14-11(15)18-6-10(17)5-16/h1-4,7,10,16-17H,5-6H2.
What are the key properties of 3-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol?
3-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol has a molecular weight of 285.76 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol is sourced from PubChem (CID 110879424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).