ethyl 3-(2-fluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoate

C15H18FN3O3 — CID 67913094

IUPACethyl 3-(2-fluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoate
SMILESCCOC(=O)C(C)C(O)(Cn1cncn1)c1ccccc1F
InChIInChI=1S/C15H18FN3O3/c1-3-22-14(20)11(2)15(21,8-19-10-17-9-18-19)12-6-4-5-7-13(12)16/h4-7,9-11,21H,3,8H2,1-2H3
InChIKeyIOIPUJZFUGHKCU-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.50
Rot. Bonds6

About ethyl 3-(2-fluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoate

ethyl 3-(2-fluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoate (PubChem CID 67913094) has the molecular formula C15H18FN3O3 and a molecular weight of 307.33 g/mol. Its IUPAC name is ethyl 3-(2-fluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(2-fluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoate
PubChem CID67913094
Molecular FormulaC15H18FN3O3
Molecular Weight307.33 g/mol
Exact Mass307.13
IUPAC Nameethyl 3-(2-fluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoate
SMILESCCOC(=O)C(C)C(O)(Cn1cncn1)c1ccccc1F
InChIInChI=1S/C15H18FN3O3/c1-3-22-14(20)11(2)15(21,8-19-10-17-9-18-19)12-6-4-5-7-13(12)16/h4-7,9-11,21H,3,8H2,1-2H3
InChIKeyIOIPUJZFUGHKCU-UHFFFAOYSA-N
XLogP1.50
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-3-amino-2-(2-fluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10658310
2-(2-fluorophenyl)-3-(triazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18986656
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
3-(2,4-difluorophenyl)-3-hydroxy-N,2-dimethyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70521324
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(2S,3R)-2-(2,5-difluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
CID 124577307
(2S,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-trityloxybutan-2-ol
CID 10744649
ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 23324896
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644429
(2R,3S)-2-(2,4-difluorophenyl)-3-phenylmethoxy-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139974274
ethyl 3-(2-fluorophenyl)-3-hydroxy-2-propylpentanoate
CID 115997209

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoate?
The IUPAC name of ethyl 3-(2-fluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoate (CID 67913094) is ethyl 3-(2-fluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoate.
What is the SMILES notation for ethyl 3-(2-fluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoate?
The canonical SMILES for ethyl 3-(2-fluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoate is CCOC(=O)C(C)C(O)(Cn1cncn1)c1ccccc1F.
What is the InChIKey of ethyl 3-(2-fluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoate?
The InChIKey is IOIPUJZFUGHKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O3/c1-3-22-14(20)11(2)15(21,8-19-10-17-9-18-19)12-6-4-5-7-13(12)16/h4-7,9-11,21H,3,8H2,1-2H3.
What are the key properties of ethyl 3-(2-fluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoate?
ethyl 3-(2-fluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoate has a molecular weight of 307.33 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoate is sourced from PubChem (CID 67913094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).