1-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol

C9H10BrN3OS — CID 81443916

IUPAC1-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol
SMILESCC(O)c1cn(Cc2cc(Br)cs2)nn1
InChIInChI=1S/C9H10BrN3OS/c1-6(14)9-4-13(12-11-9)3-8-2-7(10)5-15-8/h2,4-6,14H,3H2,1H3
InChIKeyWRAILAXZWCEOKX-UHFFFAOYSA-N
MW288.17 g/mol
LogP2.20
Rot. Bonds3

About 1-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol

1-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol (PubChem CID 81443916) has the molecular formula C9H10BrN3OS and a molecular weight of 288.17 g/mol. Its IUPAC name is 1-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol
PubChem CID81443916
Molecular FormulaC9H10BrN3OS
Molecular Weight288.17 g/mol
Exact Mass286.97
IUPAC Name1-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol
SMILESCC(O)c1cn(Cc2cc(Br)cs2)nn1
InChIInChI=1S/C9H10BrN3OS/c1-6(14)9-4-13(12-11-9)3-8-2-7(10)5-15-8/h2,4-6,14H,3H2,1H3
InChIKeyWRAILAXZWCEOKX-UHFFFAOYSA-N
XLogP2.20
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol?
The IUPAC name of 1-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol (CID 81443916) is 1-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol.
What is the SMILES notation for 1-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol?
The canonical SMILES for 1-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol is CC(O)c1cn(Cc2cc(Br)cs2)nn1.
What is the InChIKey of 1-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol?
The InChIKey is WRAILAXZWCEOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3OS/c1-6(14)9-4-13(12-11-9)3-8-2-7(10)5-15-8/h2,4-6,14H,3H2,1H3.
What are the key properties of 1-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol?
1-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol has a molecular weight of 288.17 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol is sourced from PubChem (CID 81443916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).