ethyl 2-(4-fluorophenyl)-2-(4-propyl-1,2,4-triazol-3-yl)acetate

C15H18FN3O2 — CID 79482482

IUPACethyl 2-(4-fluorophenyl)-2-(4-propyl-1,2,4-triazol-3-yl)acetate
SMILESCCCn1cnnc1C(C(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C15H18FN3O2/c1-3-9-19-10-17-18-14(19)13(15(20)21-4-2)11-5-7-12(16)8-6-11/h5-8,10,13H,3-4,9H2,1-2H3
InChIKeyGTGRVSXAMVXNIV-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.52
Rot. Bonds6

About ethyl 2-(4-fluorophenyl)-2-(4-propyl-1,2,4-triazol-3-yl)acetate

ethyl 2-(4-fluorophenyl)-2-(4-propyl-1,2,4-triazol-3-yl)acetate (PubChem CID 79482482) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-2-(4-propyl-1,2,4-triazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-2-(4-propyl-1,2,4-triazol-3-yl)acetate
PubChem CID79482482
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Nameethyl 2-(4-fluorophenyl)-2-(4-propyl-1,2,4-triazol-3-yl)acetate
SMILESCCCn1cnnc1C(C(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C15H18FN3O2/c1-3-9-19-10-17-18-14(19)13(15(20)21-4-2)11-5-7-12(16)8-6-11/h5-8,10,13H,3-4,9H2,1-2H3
InChIKeyGTGRVSXAMVXNIV-UHFFFAOYSA-N
XLogP2.52
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-propyl-1,2,4-triazol-3-yl)pentanoate
CID 79472088
ethyl 2-phenyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetate
CID 79472734
ethyl 3-phenyl-2-(4-propyl-1,2,4-triazol-3-yl)propanoate
CID 79482490
ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)acetate
CID 79472205
ethyl 2-(4-fluorophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 79474223
ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate
CID 79471877
ethyl 2-(4-ethyl-1,2,4-triazol-3-yl)propanoate
CID 79472412
ethyl 2-(4-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate
CID 79474863
ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-phenylacetate
CID 79472744
1-(4-propyl-1,2,4-triazol-3-yl)ethanamine;dihydrochloride
CID 47000737
3-(propan-2-yloxymethyl)-4-propyl-1,2,4-triazole
CID 112605961
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-2-(4-propyl-1,2,4-triazol-3-yl)acetate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-2-(4-propyl-1,2,4-triazol-3-yl)acetate (CID 79482482) is ethyl 2-(4-fluorophenyl)-2-(4-propyl-1,2,4-triazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-2-(4-propyl-1,2,4-triazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-2-(4-propyl-1,2,4-triazol-3-yl)acetate is CCCn1cnnc1C(C(=O)OCC)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-2-(4-propyl-1,2,4-triazol-3-yl)acetate?
The InChIKey is GTGRVSXAMVXNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-3-9-19-10-17-18-14(19)13(15(20)21-4-2)11-5-7-12(16)8-6-11/h5-8,10,13H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-2-(4-propyl-1,2,4-triazol-3-yl)acetate?
ethyl 2-(4-fluorophenyl)-2-(4-propyl-1,2,4-triazol-3-yl)acetate has a molecular weight of 291.33 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-2-(4-propyl-1,2,4-triazol-3-yl)acetate is sourced from PubChem (CID 79482482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).