ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate

C14H17N3O4 — CID 169399469

IUPACethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(OC)c1OCC
InChIInChI=1S/C14H17N3O4/c1-4-20-13-9(7-6-8-10(13)19-3)11-12(16-17-15-11)14(18)21-5-2/h6-8H,4-5H2,1-3H3,(H,15,16,17)
InChIKeyJGUIJJHFBHZKRV-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.06
Rot. Bonds6

About ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169399469) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169399469
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Nameethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(OC)c1OCC
InChIInChI=1S/C14H17N3O4/c1-4-20-13-9(7-6-8-10(13)19-3)11-12(16-17-15-11)14(18)21-5-2/h6-8H,4-5H2,1-3H3,(H,15,16,17)
InChIKeyJGUIJJHFBHZKRV-UHFFFAOYSA-N
XLogP2.06
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid
CID 169400503
ethyl 5-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169400705
ethyl 5-[3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400669
ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401473
ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400116
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401402
5-[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403698
ethyl 3-(2,3-dimethoxyphenyl)pyridine-2-carboxylate
CID 15681324
ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399795
[3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid
CID 169399234
ethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169401059

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate (CID 169399469) is ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cccc(OC)c1OCC.
What is the InChIKey of ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is JGUIJJHFBHZKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-4-20-13-9(7-6-8-10(13)19-3)11-12(16-17-15-11)14(18)21-5-2/h6-8H,4-5H2,1-3H3,(H,15,16,17).
What are the key properties of ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 291.31 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).