ethyl 3-(3-ethyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

C22H27N3O3 — CID 146372225

IUPACethyl 3-(3-ethyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CO)c1)c1ccn2c(CC)nnc2c1C
InChIInChI=1S/C22H27N3O3/c1-5-20-23-24-22-15(4)18(9-10-25(20)22)19(12-21(27)28-6-2)16-8-7-14(3)17(11-16)13-26/h7-11,19,26H,5-6,12-13H2,1-4H3
InChIKeyUKWCAEQCGTXYHL-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.49
Rot. Bonds7

About ethyl 3-(3-ethyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

ethyl 3-(3-ethyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (PubChem CID 146372225) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 3-(3-ethyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(3-ethyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
PubChem CID146372225
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nameethyl 3-(3-ethyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CO)c1)c1ccn2c(CC)nnc2c1C
InChIInChI=1S/C22H27N3O3/c1-5-20-23-24-22-15(4)18(9-10-25(20)22)19(12-21(27)28-6-2)16-8-7-14(3)17(11-16)13-26/h7-11,19,26H,5-6,12-13H2,1-4H3
InChIKeyUKWCAEQCGTXYHL-UHFFFAOYSA-N
XLogP3.49
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-ethyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The IUPAC name of ethyl 3-(3-ethyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (CID 146372225) is ethyl 3-(3-ethyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-(3-ethyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-(3-ethyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CO)c1)c1ccn2c(CC)nnc2c1C.
What is the InChIKey of ethyl 3-(3-ethyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The InChIKey is UKWCAEQCGTXYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-5-20-23-24-22-15(4)18(9-10-25(20)22)19(12-21(27)28-6-2)16-8-7-14(3)17(11-16)13-26/h7-11,19,26H,5-6,12-13H2,1-4H3.
What are the key properties of ethyl 3-(3-ethyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
ethyl 3-(3-ethyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate has a molecular weight of 381.48 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-ethyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is sourced from PubChem (CID 146372225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).