ethyl 4-methoxy-3-(1,2,4-triazol-4-yl)benzoate

C12H13N3O3 — CID 56737237

IUPACethyl 4-methoxy-3-(1,2,4-triazol-4-yl)benzoate
SMILESCCOC(=O)c1ccc(OC)c(-n2cnnc2)c1
InChIInChI=1S/C12H13N3O3/c1-3-18-12(16)9-4-5-11(17-2)10(6-9)15-7-13-14-8-15/h4-8H,3H2,1-2H3
InChIKeyOQYYYGOXAWEYEB-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.45
Rot. Bonds4

About ethyl 4-methoxy-3-(1,2,4-triazol-4-yl)benzoate

ethyl 4-methoxy-3-(1,2,4-triazol-4-yl)benzoate (PubChem CID 56737237) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 4-methoxy-3-(1,2,4-triazol-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-methoxy-3-(1,2,4-triazol-4-yl)benzoate
PubChem CID56737237
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Nameethyl 4-methoxy-3-(1,2,4-triazol-4-yl)benzoate
SMILESCCOC(=O)c1ccc(OC)c(-n2cnnc2)c1
InChIInChI=1S/C12H13N3O3/c1-3-18-12(16)9-4-5-11(17-2)10(6-9)15-7-13-14-8-15/h4-8H,3H2,1-2H3
InChIKeyOQYYYGOXAWEYEB-UHFFFAOYSA-N
XLogP1.45
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-bromo-3-(1,2,4-triazol-4-yl)benzoate
CID 56737246
ethyl 4-methyl-3,5-bis(1,2,4-triazol-4-yl)benzoate
CID 56737296
ethyl 1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873677
ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94076061
ethyl 3-(3-amino-5-thiophen-2-yl-1,2,4-triazol-4-yl)-4-methoxybenzoate
CID 134541187
ethyl 3,4-diethoxybenzoate
CID 586407
(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951
3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid
CID 134641089
ethyl 4-methoxy-3-(pyridin-3-ylmethoxy)benzoate
CID 91682546
ethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate
CID 56737256
ethyl 4-(3-hydroxy-4-methoxyphenyl)benzoate
CID 53221031
ethyl 4-methoxy-2-methylquinoline-6-carboxylate
CID 23877743

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-3-(1,2,4-triazol-4-yl)benzoate?
The IUPAC name of ethyl 4-methoxy-3-(1,2,4-triazol-4-yl)benzoate (CID 56737237) is ethyl 4-methoxy-3-(1,2,4-triazol-4-yl)benzoate.
What is the SMILES notation for ethyl 4-methoxy-3-(1,2,4-triazol-4-yl)benzoate?
The canonical SMILES for ethyl 4-methoxy-3-(1,2,4-triazol-4-yl)benzoate is CCOC(=O)c1ccc(OC)c(-n2cnnc2)c1.
What is the InChIKey of ethyl 4-methoxy-3-(1,2,4-triazol-4-yl)benzoate?
The InChIKey is OQYYYGOXAWEYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-3-18-12(16)9-4-5-11(17-2)10(6-9)15-7-13-14-8-15/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 4-methoxy-3-(1,2,4-triazol-4-yl)benzoate?
ethyl 4-methoxy-3-(1,2,4-triazol-4-yl)benzoate has a molecular weight of 247.25 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-3-(1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 56737237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).