1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone

C16H20ClN3O4 — CID 167321392

IUPAC1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone
SMILESCCOC(OC)(OC)C(=O)c1c(Cl)nnn1[C@H](C)c1ccccc1
InChIInChI=1S/C16H20ClN3O4/c1-5-24-16(22-3,23-4)14(21)13-15(17)18-19-20(13)11(2)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3/t11-/m1/s1
InChIKeyIQFGHGOGOKQTEE-LLVKDONJSA-N
MW353.81 g/mol
LogP2.71
Rot. Bonds8

About 1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone

1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone (PubChem CID 167321392) has the molecular formula C16H20ClN3O4 and a molecular weight of 353.81 g/mol. Its IUPAC name is 1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone.

Molecular Properties

Compound Name1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone
PubChem CID167321392
Molecular FormulaC16H20ClN3O4
Molecular Weight353.81 g/mol
Exact Mass353.11
IUPAC Name1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone
SMILESCCOC(OC)(OC)C(=O)c1c(Cl)nnn1[C@H](C)c1ccccc1
InChIInChI=1S/C16H20ClN3O4/c1-5-24-16(22-3,23-4)14(21)13-15(17)18-19-20(13)11(2)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3/t11-/m1/s1
InChIKeyIQFGHGOGOKQTEE-LLVKDONJSA-N
XLogP2.71
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone
CID 167321455
propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321437
2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone
CID 167321291
2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone
CID 167321200
cyclopropylmethyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321635
1-[3,4-difluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]-2,2-diethoxy-2-methoxyethanone
CID 167321523
ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105215
ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436726
2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]-2-propan-2-yloxyethanone
CID 167321581
[5-methyl-1-(1-phenylethyl)triazol-4-yl]methanol
CID 82206167
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone?
The IUPAC name of 1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone (CID 167321392) is 1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone.
What is the SMILES notation for 1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone?
The canonical SMILES for 1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone is CCOC(OC)(OC)C(=O)c1c(Cl)nnn1[C@H](C)c1ccccc1.
What is the InChIKey of 1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone?
The InChIKey is IQFGHGOGOKQTEE-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20ClN3O4/c1-5-24-16(22-3,23-4)14(21)13-15(17)18-19-20(13)11(2)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3/t11-/m1/s1.
What are the key properties of 1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone?
1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone has a molecular weight of 353.81 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone is sourced from PubChem (CID 167321392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).