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

C8H8BrN3OS — CID 62399973

IUPAC[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methanol
SMILESOCc1cn(Cc2cc(Br)cs2)nn1
InChIInChI=1S/C8H8BrN3OS/c9-6-1-8(14-5-6)3-12-2-7(4-13)10-11-12/h1-2,5,13H,3-4H2
InChIKeyIACNCBXZHUNREY-UHFFFAOYSA-N
MW274.14 g/mol
LogP1.64
Rot. Bonds3

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

[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methanol (PubChem CID 62399973) has the molecular formula C8H8BrN3OS and a molecular weight of 274.14 g/mol. Its IUPAC name is [1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methanol
PubChem CID62399973
Molecular FormulaC8H8BrN3OS
Molecular Weight274.14 g/mol
Exact Mass272.96
IUPAC Name[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methanol
SMILESOCc1cn(Cc2cc(Br)cs2)nn1
InChIInChI=1S/C8H8BrN3OS/c9-6-1-8(14-5-6)3-12-2-7(4-13)10-11-12/h1-2,5,13H,3-4H2
InChIKeyIACNCBXZHUNREY-UHFFFAOYSA-N
XLogP1.64
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methanol?
The IUPAC name of [1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methanol (CID 62399973) is [1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methanol is OCc1cn(Cc2cc(Br)cs2)nn1.
What is the InChIKey of [1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methanol?
The InChIKey is IACNCBXZHUNREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3OS/c9-6-1-8(14-5-6)3-12-2-7(4-13)10-11-12/h1-2,5,13H,3-4H2.
What are the key properties of [1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methanol?
[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methanol has a molecular weight of 274.14 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]methanol is sourced from PubChem (CID 62399973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).