ethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate

C14H17N3O4 — CID 96563689

IUPACethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C[C@@H](O)c2ccccc2OC)nn1
InChIInChI=1S/C14H17N3O4/c1-3-21-14(19)11-8-17(16-15-11)9-12(18)10-6-4-5-7-13(10)20-2/h4-8,12,18H,3,9H2,1-2H3/t12-/m1/s1
InChIKeyVRWMMKCOFUBKLL-GFCCVEGCSA-N
MW291.31 g/mol
LogP1.20
Rot. Bonds6

About ethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate

ethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate (PubChem CID 96563689) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate
PubChem CID96563689
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Nameethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C[C@@H](O)c2ccccc2OC)nn1
InChIInChI=1S/C14H17N3O4/c1-3-21-14(19)11-8-17(16-15-11)9-12(18)10-6-4-5-7-13(10)20-2/h4-8,12,18H,3,9H2,1-2H3/t12-/m1/s1
InChIKeyVRWMMKCOFUBKLL-GFCCVEGCSA-N
XLogP1.20
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[2-hydroxy-2-(2-methylphenyl)ethyl]triazole-4-carboxylate
CID 56771378
N-(2-bromo-4-fluorophenyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxamide
CID 71791944
methyl 1-[2-hydroxy-2-(3-methylphenyl)ethyl]triazole-4-carboxylate
CID 56771380
(1R)-1-(2-methoxyphenyl)-2-(triazol-1-yl)ethanol
CID 178069278
propan-2-yl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate
CID 98041804
ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241516
1-benzyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]triazole-4-carboxamide
CID 51647259
ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
CID 102226572
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
1-[(2R)-2-(4-ethoxyphenyl)-2-hydroxyethyl]triazole-4-carbohydrazide
CID 97032406
ethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate
CID 165488718
[1-(2-aminoethyl)triazol-4-yl]-(2-methoxyphenyl)methanone
CID 116583269

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate (CID 96563689) is ethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate is CCOC(=O)c1cn(C[C@@H](O)c2ccccc2OC)nn1.
What is the InChIKey of ethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate?
The InChIKey is VRWMMKCOFUBKLL-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-21-14(19)11-8-17(16-15-11)9-12(18)10-6-4-5-7-13(10)20-2/h4-8,12,18H,3,9H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate?
ethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate has a molecular weight of 291.31 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 96563689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).