3-[4-(1-bromoethyl)triazol-1-yl]butan-2-ol

C8H14BrN3O — CID 130567128

IUPAC3-[4-(1-bromoethyl)triazol-1-yl]butan-2-ol
SMILESCC(Br)c1cn(C(C)C(C)O)nn1
InChIInChI=1S/C8H14BrN3O/c1-5(9)8-4-12(11-10-8)6(2)7(3)13/h4-7,13H,1-3H3
InChIKeyZEFZDXHOPCYIGR-UHFFFAOYSA-N
MW248.12 g/mol
LogP1.68
Rot. Bonds3

About 3-[4-(1-bromoethyl)triazol-1-yl]butan-2-ol

3-[4-(1-bromoethyl)triazol-1-yl]butan-2-ol (PubChem CID 130567128) has the molecular formula C8H14BrN3O and a molecular weight of 248.12 g/mol. Its IUPAC name is 3-[4-(1-bromoethyl)triazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name3-[4-(1-bromoethyl)triazol-1-yl]butan-2-ol
PubChem CID130567128
Molecular FormulaC8H14BrN3O
Molecular Weight248.12 g/mol
Exact Mass247.03
IUPAC Name3-[4-(1-bromoethyl)triazol-1-yl]butan-2-ol
SMILESCC(Br)c1cn(C(C)C(C)O)nn1
InChIInChI=1S/C8H14BrN3O/c1-5(9)8-4-12(11-10-8)6(2)7(3)13/h4-7,13H,1-3H3
InChIKeyZEFZDXHOPCYIGR-UHFFFAOYSA-N
XLogP1.68
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1-bromoethyl)triazol-1-yl]propan-1-ol
CID 130567121
(1S)-1-(1-propan-2-yltriazol-4-yl)ethanol
CID 124596958
methyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate
CID 103108025
(2R,3R)-3-(4-bromopyrazol-1-yl)butan-2-ol
CID 155904902
1-[1-(1-iodoethyl)triazol-4-yl]ethanol
CID 170178991
4-(1-bromoethyl)-1-(2-methylpropyl)triazole
CID 81448658
4-(1-bromoethyl)-1-(2-bromophenyl)triazole
CID 81445151
2-amino-N-[[1-(3-hydroxybutan-2-yl)triazol-4-yl]methyl]acetamide
CID 114778510
4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole
CID 81444887
4-(1-bromoethyl)-1-(3-bromo-2-methylphenyl)triazole
CID 107627363
(2R,3S)-3-(4-iodopyrazol-1-yl)butan-2-ol
CID 118693309
1-(1-pentan-2-yltriazol-4-yl)propan-1-ol
CID 107886610

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-bromoethyl)triazol-1-yl]butan-2-ol?
The IUPAC name of 3-[4-(1-bromoethyl)triazol-1-yl]butan-2-ol (CID 130567128) is 3-[4-(1-bromoethyl)triazol-1-yl]butan-2-ol.
What is the SMILES notation for 3-[4-(1-bromoethyl)triazol-1-yl]butan-2-ol?
The canonical SMILES for 3-[4-(1-bromoethyl)triazol-1-yl]butan-2-ol is CC(Br)c1cn(C(C)C(C)O)nn1.
What is the InChIKey of 3-[4-(1-bromoethyl)triazol-1-yl]butan-2-ol?
The InChIKey is ZEFZDXHOPCYIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3O/c1-5(9)8-4-12(11-10-8)6(2)7(3)13/h4-7,13H,1-3H3.
What are the key properties of 3-[4-(1-bromoethyl)triazol-1-yl]butan-2-ol?
3-[4-(1-bromoethyl)triazol-1-yl]butan-2-ol has a molecular weight of 248.12 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-bromoethyl)triazol-1-yl]butan-2-ol is sourced from PubChem (CID 130567128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).