ethyl 3-[5-(3-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]propanoate

C13H15FN4O2 — CID 167056907

IUPACethyl 3-[5-(3-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]propanoate
SMILESCCOC(=O)CCc1nc(-c2ncccc2F)n(C)n1
InChIInChI=1S/C13H15FN4O2/c1-3-20-11(19)7-6-10-16-13(18(2)17-10)12-9(14)5-4-8-15-12/h4-5,8H,3,6-7H2,1-2H3
InChIKeySHVMVOASOALTKI-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.51
Rot. Bonds5

About ethyl 3-[5-(3-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]propanoate

ethyl 3-[5-(3-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]propanoate (PubChem CID 167056907) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is ethyl 3-[5-(3-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(3-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]propanoate
PubChem CID167056907
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Nameethyl 3-[5-(3-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]propanoate
SMILESCCOC(=O)CCc1nc(-c2ncccc2F)n(C)n1
InChIInChI=1S/C13H15FN4O2/c1-3-20-11(19)7-6-10-16-13(18(2)17-10)12-9(14)5-4-8-15-12/h4-5,8H,3,6-7H2,1-2H3
InChIKeySHVMVOASOALTKI-UHFFFAOYSA-N
XLogP1.51
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[5-(3-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate
CID 170442352
3-(3-ethoxybut-3-enyl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazole
CID 170091543
ethyl 3-(1-methyl-5-pyridin-2-ylpyrazol-3-yl)propanoate
CID 167062778
ethyl 3-fluoropyridine-2-carboxylate
CID 46311381
ethyl 3-(2-amino-6-fluorophenyl)propanoate
CID 174546302
3-[5-(4-chlorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
CID 82486818
ethyl 3-[(3-fluoro-2-pyridinyl)sulfonyl-methylamino]propanoate
CID 103299959
ethyl 2-[3-(3-fluoro-2-pyridinyl)-4-methoxypyrazol-1-yl]-2-methylpropanoate
CID 142565921
ethyl butanoate;quinoline
CID 174829531
ethyl 4-(3-fluoro-2-pyridinyl)naphthalene-1-carboxylate
CID 174669699
ethyl 4-pyrrolo[2,3-b]pyridin-1-ylbutanoate
CID 58803600
ethyl 5-(3-fluoro-2-pyridinyl)-1,3,4-thiadiazole-2-carboxylate
CID 140916991

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(3-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[5-(3-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]propanoate (CID 167056907) is ethyl 3-[5-(3-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-(3-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[5-(3-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]propanoate is CCOC(=O)CCc1nc(-c2ncccc2F)n(C)n1.
What is the InChIKey of ethyl 3-[5-(3-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]propanoate?
The InChIKey is SHVMVOASOALTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-3-20-11(19)7-6-10-16-13(18(2)17-10)12-9(14)5-4-8-15-12/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of ethyl 3-[5-(3-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]propanoate?
ethyl 3-[5-(3-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]propanoate has a molecular weight of 278.29 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(3-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]propanoate is sourced from PubChem (CID 167056907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).