ethyl 2-(2-methylpropoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzoate

C21H24N4O3 — CID 44570019

IUPACethyl 2-(2-methylpropoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzoate
SMILESCCOC(=O)c1cc(-c2n[nH]c(-c3ccnc(C)c3)n2)ccc1OCC(C)C
InChIInChI=1S/C21H24N4O3/c1-5-27-21(26)17-11-15(6-7-18(17)28-12-13(2)3)19-23-20(25-24-19)16-8-9-22-14(4)10-16/h6-11,13H,5,12H2,1-4H3,(H,23,24,25)
InChIKeyOJEOZWFDBFCDSG-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.05
Rot. Bonds7

About ethyl 2-(2-methylpropoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzoate

ethyl 2-(2-methylpropoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzoate (PubChem CID 44570019) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is ethyl 2-(2-methylpropoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-(2-methylpropoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzoate
PubChem CID44570019
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Nameethyl 2-(2-methylpropoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzoate
SMILESCCOC(=O)c1cc(-c2n[nH]c(-c3ccnc(C)c3)n2)ccc1OCC(C)C
InChIInChI=1S/C21H24N4O3/c1-5-27-21(26)17-11-15(6-7-18(17)28-12-13(2)3)19-23-20(25-24-19)16-8-9-22-14(4)10-16/h6-11,13H,5,12H2,1-4H3,(H,23,24,25)
InChIKeyOJEOZWFDBFCDSG-UHFFFAOYSA-N
XLogP4.05
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylpropoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzoate?
The IUPAC name of ethyl 2-(2-methylpropoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzoate (CID 44570019) is ethyl 2-(2-methylpropoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzoate.
What is the SMILES notation for ethyl 2-(2-methylpropoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzoate?
The canonical SMILES for ethyl 2-(2-methylpropoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzoate is CCOC(=O)c1cc(-c2n[nH]c(-c3ccnc(C)c3)n2)ccc1OCC(C)C.
What is the InChIKey of ethyl 2-(2-methylpropoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzoate?
The InChIKey is OJEOZWFDBFCDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-5-27-21(26)17-11-15(6-7-18(17)28-12-13(2)3)19-23-20(25-24-19)16-8-9-22-14(4)10-16/h6-11,13H,5,12H2,1-4H3,(H,23,24,25).
What are the key properties of ethyl 2-(2-methylpropoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzoate?
ethyl 2-(2-methylpropoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzoate has a molecular weight of 380.45 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylpropoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzoate is sourced from PubChem (CID 44570019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).