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

C11H14BrN3OS — CID 113298221

IUPAC1-(3-bromothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
SMILESCC(C)n1ncnc1CC(O)c1sccc1Br
InChIInChI=1S/C11H14BrN3OS/c1-7(2)15-10(13-6-14-15)5-9(16)11-8(12)3-4-17-11/h3-4,6-7,9,16H,5H2,1-2H3
InChIKeyRUWBNKYWLQCABE-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.96
Rot. Bonds4

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

1-(3-bromothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol (PubChem CID 113298221) has the molecular formula C11H14BrN3OS and a molecular weight of 316.22 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
PubChem CID113298221
Molecular FormulaC11H14BrN3OS
Molecular Weight316.22 g/mol
Exact Mass315.00
IUPAC Name1-(3-bromothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
SMILESCC(C)n1ncnc1CC(O)c1sccc1Br
InChIInChI=1S/C11H14BrN3OS/c1-7(2)15-10(13-6-14-15)5-9(16)11-8(12)3-4-17-11/h3-4,6-7,9,16H,5H2,1-2H3
InChIKeyRUWBNKYWLQCABE-UHFFFAOYSA-N
XLogP2.96
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromo-5-fluorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 115813911
1-(3-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999739
1-(4-methylsulfanylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 115813779
1-(3-bromothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 105000135
1-(3-chlorothiophen-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999475
1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol
CID 103452773
1-(3-bromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002274
1-(4-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 79427873
1-(3-ethyl-2-pyridinyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 82729587
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(thiadiazol-4-yl)ethanol
CID 105107866
1-(5-fluoro-2-pyridinyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 79723844
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(thiadiazol-5-yl)ethanol
CID 105107892

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol (CID 113298221) is 1-(3-bromothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol is CC(C)n1ncnc1CC(O)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol?
The InChIKey is RUWBNKYWLQCABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3OS/c1-7(2)15-10(13-6-14-15)5-9(16)11-8(12)3-4-17-11/h3-4,6-7,9,16H,5H2,1-2H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol?
1-(3-bromothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol has a molecular weight of 316.22 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol is sourced from PubChem (CID 113298221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).