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

C9H10BrN3OS — CID 62401515

IUPAC2-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol
SMILESOCCc1cn(Cc2cc(Br)cs2)nn1
InChIInChI=1S/C9H10BrN3OS/c10-7-3-9(15-6-7)5-13-4-8(1-2-14)11-12-13/h3-4,6,14H,1-2,5H2
InChIKeyXURDOSDNOPVMPF-UHFFFAOYSA-N
MW288.17 g/mol
LogP1.69
Rot. Bonds4

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

2-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol (PubChem CID 62401515) has the molecular formula C9H10BrN3OS and a molecular weight of 288.17 g/mol. Its IUPAC name is 2-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol
PubChem CID62401515
Molecular FormulaC9H10BrN3OS
Molecular Weight288.17 g/mol
Exact Mass286.97
IUPAC Name2-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol
SMILESOCCc1cn(Cc2cc(Br)cs2)nn1
InChIInChI=1S/C9H10BrN3OS/c10-7-3-9(15-6-7)5-13-4-8(1-2-14)11-12-13/h3-4,6,14H,1-2,5H2
InChIKeyXURDOSDNOPVMPF-UHFFFAOYSA-N
XLogP1.69
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol?
The IUPAC name of 2-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol (CID 62401515) is 2-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol?
The canonical SMILES for 2-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol is OCCc1cn(Cc2cc(Br)cs2)nn1.
What is the InChIKey of 2-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol?
The InChIKey is XURDOSDNOPVMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3OS/c10-7-3-9(15-6-7)5-13-4-8(1-2-14)11-12-13/h3-4,6,14H,1-2,5H2.
What are the key properties of 2-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol?
2-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol has a molecular weight of 288.17 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanol is sourced from PubChem (CID 62401515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).