ethyl 2-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]acetate

C14H17FN4O3 — CID 175461711

IUPACethyl 2-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(F)cc(-c2nnn(C)c2CO)nc1C
InChIInChI=1S/C14H17FN4O3/c1-4-22-13(21)5-9-8(2)16-11(6-10(9)15)14-12(7-20)19(3)18-17-14/h6,20H,4-5,7H2,1-3H3
InChIKeyDHITVLJYLNETAK-UHFFFAOYSA-N
MW308.31 g/mol
LogP0.92
Rot. Bonds5

About ethyl 2-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]acetate

ethyl 2-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]acetate (PubChem CID 175461711) has the molecular formula C14H17FN4O3 and a molecular weight of 308.31 g/mol. Its IUPAC name is ethyl 2-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]acetate
PubChem CID175461711
Molecular FormulaC14H17FN4O3
Molecular Weight308.31 g/mol
Exact Mass308.13
IUPAC Nameethyl 2-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(F)cc(-c2nnn(C)c2CO)nc1C
InChIInChI=1S/C14H17FN4O3/c1-4-22-13(21)5-9-8(2)16-11(6-10(9)15)14-12(7-20)19(3)18-17-14/h6,20H,4-5,7H2,1-3H3
InChIKeyDHITVLJYLNETAK-UHFFFAOYSA-N
XLogP0.92
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]acetate (CID 175461711) is ethyl 2-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]acetate is CCOC(=O)Cc1c(F)cc(-c2nnn(C)c2CO)nc1C.
What is the InChIKey of ethyl 2-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]acetate?
The InChIKey is DHITVLJYLNETAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O3/c1-4-22-13(21)5-9-8(2)16-11(6-10(9)15)14-12(7-20)19(3)18-17-14/h6,20H,4-5,7H2,1-3H3.
What are the key properties of ethyl 2-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]acetate?
ethyl 2-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]acetate has a molecular weight of 308.31 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]acetate is sourced from PubChem (CID 175461711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).