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

C7H12BrN3O — CID 130567121

IUPAC2-[4-(1-bromoethyl)triazol-1-yl]propan-1-ol
SMILESCC(Br)c1cn(C(C)CO)nn1
InChIInChI=1S/C7H12BrN3O/c1-5(4-12)11-3-7(6(2)8)9-10-11/h3,5-6,12H,4H2,1-2H3
InChIKeyBLLDNKAEXNOWSZ-UHFFFAOYSA-N
MW234.10 g/mol
LogP1.29
Rot. Bonds3

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

2-[4-(1-bromoethyl)triazol-1-yl]propan-1-ol (PubChem CID 130567121) has the molecular formula C7H12BrN3O and a molecular weight of 234.10 g/mol. Its IUPAC name is 2-[4-(1-bromoethyl)triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name2-[4-(1-bromoethyl)triazol-1-yl]propan-1-ol
PubChem CID130567121
Molecular FormulaC7H12BrN3O
Molecular Weight234.10 g/mol
Exact Mass233.02
IUPAC Name2-[4-(1-bromoethyl)triazol-1-yl]propan-1-ol
SMILESCC(Br)c1cn(C(C)CO)nn1
InChIInChI=1S/C7H12BrN3O/c1-5(4-12)11-3-7(6(2)8)9-10-11/h3,5-6,12H,4H2,1-2H3
InChIKeyBLLDNKAEXNOWSZ-UHFFFAOYSA-N
XLogP1.29
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.10
LogP ≤ 51.29
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

3-[4-(1-bromoethyl)triazol-1-yl]butan-2-ol
CID 130567128
2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]propan-1-ol
CID 130503451
4-(1-bromoethyl)-1-(2-methylpropyl)triazole
CID 81448658
(1S)-1-(1-butan-2-yltriazol-4-yl)ethanamine
CID 130567529
1-(1-pentan-2-yltriazol-4-yl)propan-1-ol
CID 107886610
(1S)-1-(1-propan-2-yltriazol-4-yl)ethanol
CID 124596958
4-(1-bromoethyl)-1-(2-bromophenyl)triazole
CID 81445151
4-(1-bromoethyl)-1-[(4-bromothiophen-2-yl)methyl]triazole
CID 81448553
1-[1-(1-iodoethyl)triazol-4-yl]ethanol
CID 170178991
4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 81450069
4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole
CID 81449354
4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole
CID 81444887

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-bromoethyl)triazol-1-yl]propan-1-ol?
The IUPAC name of 2-[4-(1-bromoethyl)triazol-1-yl]propan-1-ol (CID 130567121) is 2-[4-(1-bromoethyl)triazol-1-yl]propan-1-ol.
What is the SMILES notation for 2-[4-(1-bromoethyl)triazol-1-yl]propan-1-ol?
The canonical SMILES for 2-[4-(1-bromoethyl)triazol-1-yl]propan-1-ol is CC(Br)c1cn(C(C)CO)nn1.
What is the InChIKey of 2-[4-(1-bromoethyl)triazol-1-yl]propan-1-ol?
The InChIKey is BLLDNKAEXNOWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrN3O/c1-5(4-12)11-3-7(6(2)8)9-10-11/h3,5-6,12H,4H2,1-2H3.
What are the key properties of 2-[4-(1-bromoethyl)triazol-1-yl]propan-1-ol?
2-[4-(1-bromoethyl)triazol-1-yl]propan-1-ol has a molecular weight of 234.10 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-bromoethyl)triazol-1-yl]propan-1-ol is sourced from PubChem (CID 130567121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).