1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone

C12H12ClN3O — CID 167321455

IUPAC1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone
SMILESCC(=O)c1c(Cl)nnn1[C@H](C)c1ccccc1
InChIInChI=1S/C12H12ClN3O/c1-8(10-6-4-3-5-7-10)16-11(9(2)17)12(13)14-15-16/h3-8H,1-2H3/t8-/m1/s1
InChIKeyWZZZGKFSLBMCCE-MRVPVSSYSA-N
MW249.70 g/mol
LogP2.74
Rot. Bonds3

About 1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone

1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone (PubChem CID 167321455) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone
PubChem CID167321455
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone
SMILESCC(=O)c1c(Cl)nnn1[C@H](C)c1ccccc1
InChIInChI=1S/C12H12ClN3O/c1-8(10-6-4-3-5-7-10)16-11(9(2)17)12(13)14-15-16/h3-8H,1-2H3/t8-/m1/s1
InChIKeyWZZZGKFSLBMCCE-MRVPVSSYSA-N
XLogP2.74
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321437
1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone
CID 167321392
cyclopropylmethyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321635
S-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
CID 167321577
S-(2-methylsulfanylethyl) 5-bromo-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
CID 167321202
5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid
CID 82206153
[5-methyl-1-(1-phenylethyl)triazol-4-yl]methanol
CID 82206167
acetic acid;cumene
CID 172767405
2-methylbut-3-en-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325615
2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone
CID 167321291
1-(1-phenylethyl)tetrazol-5-amine
CID 19981424
(2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321569

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone?
The IUPAC name of 1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone (CID 167321455) is 1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone?
The canonical SMILES for 1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone is CC(=O)c1c(Cl)nnn1[C@H](C)c1ccccc1.
What is the InChIKey of 1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone?
The InChIKey is WZZZGKFSLBMCCE-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-8(10-6-4-3-5-7-10)16-11(9(2)17)12(13)14-15-16/h3-8H,1-2H3/t8-/m1/s1.
What are the key properties of 1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone?
1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone has a molecular weight of 249.70 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone is sourced from PubChem (CID 167321455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).