1-(4-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol

C11H14ClN3OS — CID 79427873

IUPAC1-(4-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
SMILESCC(C)n1ncnc1CC(O)c1cc(Cl)cs1
InChIInChI=1S/C11H14ClN3OS/c1-7(2)15-11(13-6-14-15)4-9(16)10-3-8(12)5-17-10/h3,5-7,9,16H,4H2,1-2H3
InChIKeyXWFSICMBMTWMMZ-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.85
Rot. Bonds4

About 1-(4-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol

1-(4-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol (PubChem CID 79427873) has the molecular formula C11H14ClN3OS and a molecular weight of 271.77 g/mol. Its IUPAC name is 1-(4-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol.

Molecular Properties

Compound Name1-(4-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
PubChem CID79427873
Molecular FormulaC11H14ClN3OS
Molecular Weight271.77 g/mol
Exact Mass271.05
IUPAC Name1-(4-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
SMILESCC(C)n1ncnc1CC(O)c1cc(Cl)cs1
InChIInChI=1S/C11H14ClN3OS/c1-7(2)15-11(13-6-14-15)4-9(16)10-3-8(12)5-17-10/h3,5-7,9,16H,4H2,1-2H3
InChIKeyXWFSICMBMTWMMZ-UHFFFAOYSA-N
XLogP2.85
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(thiadiazol-5-yl)ethanol
CID 105107892
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(thiadiazol-4-yl)ethanol
CID 105107866
1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol
CID 103452773
1-(3-bromothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 113298221
1-(4-chlorothiophen-2-yl)-2-(1,3-thiazol-2-yl)ethanol
CID 79825207
1-(4-methylsulfanylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 115813779
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanol
CID 115813812
1-(2,4-difluoro-5-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 115813820
1-(3-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999739
1-(2-bromo-5-fluorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 115813911
1-(4-chlorothiophen-2-yl)-4-methylpentan-1-ol
CID 79426773
1-(4-chlorothiophen-2-yl)-2-(4-fluorophenyl)ethanol
CID 79427974

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol?
The IUPAC name of 1-(4-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol (CID 79427873) is 1-(4-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol.
What is the SMILES notation for 1-(4-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol?
The canonical SMILES for 1-(4-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol is CC(C)n1ncnc1CC(O)c1cc(Cl)cs1.
What is the InChIKey of 1-(4-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol?
The InChIKey is XWFSICMBMTWMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3OS/c1-7(2)15-11(13-6-14-15)4-9(16)10-3-8(12)5-17-10/h3,5-7,9,16H,4H2,1-2H3.
What are the key properties of 1-(4-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol?
1-(4-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol has a molecular weight of 271.77 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol is sourced from PubChem (CID 79427873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).