[4-(4-ethoxy-3-fluoro-4-oxobutyl)triazol-1-yl]methyl 2,2-dimethylpropanoate

C14H22FN3O4 — CID 162746148

IUPAC[4-(4-ethoxy-3-fluoro-4-oxobutyl)triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCCOC(=O)C(F)CCc1cn(COC(=O)C(C)(C)C)nn1
InChIInChI=1S/C14H22FN3O4/c1-5-21-12(19)11(15)7-6-10-8-18(17-16-10)9-22-13(20)14(2,3)4/h8,11H,5-7,9H2,1-4H3
InChIKeyHHODWFIGAACPQD-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.66
Rot. Bonds7

About [4-(4-ethoxy-3-fluoro-4-oxobutyl)triazol-1-yl]methyl 2,2-dimethylpropanoate

[4-(4-ethoxy-3-fluoro-4-oxobutyl)triazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 162746148) has the molecular formula C14H22FN3O4 and a molecular weight of 315.35 g/mol. Its IUPAC name is [4-(4-ethoxy-3-fluoro-4-oxobutyl)triazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(4-ethoxy-3-fluoro-4-oxobutyl)triazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID162746148
Molecular FormulaC14H22FN3O4
Molecular Weight315.35 g/mol
Exact Mass315.16
IUPAC Name[4-(4-ethoxy-3-fluoro-4-oxobutyl)triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCCOC(=O)C(F)CCc1cn(COC(=O)C(C)(C)C)nn1
InChIInChI=1S/C14H22FN3O4/c1-5-21-12(19)11(15)7-6-10-8-18(17-16-10)9-22-13(20)14(2,3)4/h8,11H,5-7,9H2,1-4H3
InChIKeyHHODWFIGAACPQD-UHFFFAOYSA-N
XLogP1.66
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2,2-difluoro-3-[4-(2-hydroxyethyl)triazol-1-yl]propanoate
CID 165487903
ethyl 2-(4-octyltriazol-1-yl)acetate
CID 71590881
ethyl 3-(4-pentyltriazol-1-yl)propanoate
CID 139241705
ethyl 5-(1-ethyltriazol-4-yl)pentanoate
CID 137386738
[4-(3-bromophenyl)triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 58276391
2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate
CID 58192827
ethyl (2S)-2,3-difluoropropanoate
CID 129363096
triazol-1-ylmethyl 2,2-dimethylpropanoate
CID 142289422
[4-[3-(4-formylphenyl)phenyl]triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 58276332
ethyl 3-amino-1-(2,2-difluoroethyl)pyrazole-4-carboxylate
CID 97298350
[4-[(R)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[(S)-benzotriazol-1-yl-(2-methoxyphenyl)methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 139037754
ethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate
CID 118622495

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxy-3-fluoro-4-oxobutyl)triazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-(4-ethoxy-3-fluoro-4-oxobutyl)triazol-1-yl]methyl 2,2-dimethylpropanoate (CID 162746148) is [4-(4-ethoxy-3-fluoro-4-oxobutyl)triazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(4-ethoxy-3-fluoro-4-oxobutyl)triazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-(4-ethoxy-3-fluoro-4-oxobutyl)triazol-1-yl]methyl 2,2-dimethylpropanoate is CCOC(=O)C(F)CCc1cn(COC(=O)C(C)(C)C)nn1.
What is the InChIKey of [4-(4-ethoxy-3-fluoro-4-oxobutyl)triazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is HHODWFIGAACPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O4/c1-5-21-12(19)11(15)7-6-10-8-18(17-16-10)9-22-13(20)14(2,3)4/h8,11H,5-7,9H2,1-4H3.
What are the key properties of [4-(4-ethoxy-3-fluoro-4-oxobutyl)triazol-1-yl]methyl 2,2-dimethylpropanoate?
[4-(4-ethoxy-3-fluoro-4-oxobutyl)triazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 315.35 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxy-3-fluoro-4-oxobutyl)triazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 162746148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).