1-(4-chlorophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-1-yl)ethanol

C11H12ClN3O2S — CID 109412490

IUPAC1-(4-chlorophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-1-yl)ethanol
SMILESCS(=O)c1ncn(CC(O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C11H12ClN3O2S/c1-18(17)11-13-7-15(14-11)6-10(16)8-2-4-9(12)5-3-8/h2-5,7,10,16H,6H2,1H3
InChIKeyNQAIZBFIXDPSPE-UHFFFAOYSA-N
MW285.76 g/mol
LogP1.40
Rot. Bonds4

About 1-(4-chlorophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-1-yl)ethanol

1-(4-chlorophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-1-yl)ethanol (PubChem CID 109412490) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-1-yl)ethanol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-1-yl)ethanol
PubChem CID109412490
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC Name1-(4-chlorophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-1-yl)ethanol
SMILESCS(=O)c1ncn(CC(O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C11H12ClN3O2S/c1-18(17)11-13-7-15(14-11)6-10(16)8-2-4-9(12)5-3-8/h2-5,7,10,16H,6H2,1H3
InChIKeyNQAIZBFIXDPSPE-UHFFFAOYSA-N
XLogP1.40
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-1-yl)ethanol?
The IUPAC name of 1-(4-chlorophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-1-yl)ethanol (CID 109412490) is 1-(4-chlorophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-1-yl)ethanol.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-1-yl)ethanol?
The canonical SMILES for 1-(4-chlorophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-1-yl)ethanol is CS(=O)c1ncn(CC(O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-1-yl)ethanol?
The InChIKey is NQAIZBFIXDPSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S/c1-18(17)11-13-7-15(14-11)6-10(16)8-2-4-9(12)5-3-8/h2-5,7,10,16H,6H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-1-yl)ethanol?
1-(4-chlorophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-1-yl)ethanol has a molecular weight of 285.76 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-1-yl)ethanol is sourced from PubChem (CID 109412490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).