2-bromo-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone

C12H12BrN3O — CID 164851460

IUPAC2-bromo-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone
SMILESC[C@H](c1ccccc1)n1nncc1C(=O)CBr
InChIInChI=1S/C12H12BrN3O/c1-9(10-5-3-2-4-6-10)16-11(8-14-15-16)12(17)7-13/h2-6,8-9H,7H2,1H3/t9-/m1/s1
InChIKeyFAUYPQHMKVBNIU-SECBINFHSA-N
MW294.15 g/mol
LogP2.46
Rot. Bonds4

About 2-bromo-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone

2-bromo-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone (PubChem CID 164851460) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 2-bromo-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone
PubChem CID164851460
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name2-bromo-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone
SMILESC[C@H](c1ccccc1)n1nncc1C(=O)CBr
InChIInChI=1S/C12H12BrN3O/c1-9(10-5-3-2-4-6-10)16-11(8-14-15-16)12(17)7-13/h2-6,8-9H,7H2,1H3/t9-/m1/s1
InChIKeyFAUYPQHMKVBNIU-SECBINFHSA-N
XLogP2.46
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[2-[(1R)-1-phenylethyl]pyrazol-3-yl]ethanone
CID 164851447
cyclopropyl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321169
2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]-2-propan-2-yloxyethanone
CID 167321581
cyclopropylmethyl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321480
pent-1-en-3-yl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321614
(3-methyloxetan-3-yl) 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321512
3-[carboxy(phenyl)methyl]triazole-4-carboxylic acid
CID 82212019
2-amino-1-(3-propan-2-yltriazol-4-yl)ethanone
CID 84731740
3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid
CID 155893876
5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid
CID 82206153
5-N-[(2S)-butan-2-yl]-3-N-methyl-1-(1-phenylethyl)pyrazole-3,5-dicarboxamide
CID 167262141
1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone
CID 167321455

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone?
The IUPAC name of 2-bromo-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone (CID 164851460) is 2-bromo-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone?
The canonical SMILES for 2-bromo-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone is C[C@H](c1ccccc1)n1nncc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone?
The InChIKey is FAUYPQHMKVBNIU-SECBINFHSA-N. The full InChI is InChI=1S/C12H12BrN3O/c1-9(10-5-3-2-4-6-10)16-11(8-14-15-16)12(17)7-13/h2-6,8-9H,7H2,1H3/t9-/m1/s1.
What are the key properties of 2-bromo-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone?
2-bromo-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone has a molecular weight of 294.15 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone is sourced from PubChem (CID 164851460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).