tert-butyl 2-[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]acetate

C14H16FN3O3 — CID 156507155

IUPACtert-butyl 2-[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1ncn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C14H16FN3O3/c1-14(2,3)21-12(19)8-18-13(20)17(9-16-18)11-6-4-10(15)5-7-11/h4-7,9H,8H2,1-3H3
InChIKeyHPVHDQIRZBOXHG-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.51
Rot. Bonds3

About tert-butyl 2-[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]acetate

tert-butyl 2-[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]acetate (PubChem CID 156507155) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]acetate
PubChem CID156507155
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Nametert-butyl 2-[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1ncn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C14H16FN3O3/c1-14(2,3)21-12(19)8-18-13(20)17(9-16-18)11-6-4-10(15)5-7-11/h4-7,9H,8H2,1-3H3
InChIKeyHPVHDQIRZBOXHG-UHFFFAOYSA-N
XLogP1.51
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one
CID 11631475
2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 171612660
tert-butyl 2-(5-fluoro-3-methylpyrazol-1-yl)acetate
CID 135396663
tert-butyl N-[[4-(1-benzyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methyl]-N-methylcarbamate
CID 11574755
tert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153437924
tert-butyl 4-[4-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate
CID 22122375
tert-butyl N-[(E)-2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153406453
tert-butyl N-[(Z)-2-[[4-(4-bromo-2,6-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153437928
tert-butyl N-[2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
CID 154597421
tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 2802880
tert-butyl 2-(3,4-dichloro-6-oxopyridazin-1-yl)acetate
CID 164914330
tert-butyl N-[2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-N-(2-phenoxyethyl)carbamate
CID 59175705

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]acetate (CID 156507155) is tert-butyl 2-[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1ncn(-c2ccc(F)cc2)c1=O.
What is the InChIKey of tert-butyl 2-[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
The InChIKey is HPVHDQIRZBOXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-14(2,3)21-12(19)8-18-13(20)17(9-16-18)11-6-4-10(15)5-7-11/h4-7,9H,8H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
tert-butyl 2-[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]acetate has a molecular weight of 293.30 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 156507155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).