methyl 1-(2,5-diethoxyphenyl)triazole-4-carboxylate

C14H17N3O4 — CID 122241390

IUPACmethyl 1-(2,5-diethoxyphenyl)triazole-4-carboxylate
SMILESCCOc1ccc(OCC)c(-n2cc(C(=O)OC)nn2)c1
InChIInChI=1S/C14H17N3O4/c1-4-20-10-6-7-13(21-5-2)12(8-10)17-9-11(15-16-17)14(18)19-3/h6-9H,4-5H2,1-3H3
InChIKeyDGPIRYAZBPTLPZ-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.85
Rot. Bonds6

About methyl 1-(2,5-diethoxyphenyl)triazole-4-carboxylate

methyl 1-(2,5-diethoxyphenyl)triazole-4-carboxylate (PubChem CID 122241390) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is methyl 1-(2,5-diethoxyphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,5-diethoxyphenyl)triazole-4-carboxylate
PubChem CID122241390
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Namemethyl 1-(2,5-diethoxyphenyl)triazole-4-carboxylate
SMILESCCOc1ccc(OCC)c(-n2cc(C(=O)OC)nn2)c1
InChIInChI=1S/C14H17N3O4/c1-4-20-10-6-7-13(21-5-2)12(8-10)17-9-11(15-16-17)14(18)19-3/h6-9H,4-5H2,1-3H3
InChIKeyDGPIRYAZBPTLPZ-UHFFFAOYSA-N
XLogP1.85
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate
CID 122241295
ethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate
CID 122241457
1-(2,5-diethoxyphenyl)-3-methylpyrazole
CID 118271097
ethyl 1-(4-methoxycarbonylphenyl)triazole-4-carboxylate
CID 122241318
methyl 1-[2-(trifluoromethoxy)phenyl]triazole-4-carboxylate
CID 122241369
dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate
CID 122241480
dimethyl 4-ethoxypyridine-2,6-dicarboxylate
CID 73212602
methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241294
methyl 1-[2-[(4-ethoxycarbonylphenyl)sulfonylamino]phenyl]triazole-4-carboxylate
CID 38869114
methyl 1-(4-aminophenyl)triazole-4-carboxylate
CID 28819360
ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate
CID 122241259
1-(2,5-diethoxyphenyl)piperidin-4-one
CID 24711374

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,5-diethoxyphenyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(2,5-diethoxyphenyl)triazole-4-carboxylate (CID 122241390) is methyl 1-(2,5-diethoxyphenyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2,5-diethoxyphenyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(2,5-diethoxyphenyl)triazole-4-carboxylate is CCOc1ccc(OCC)c(-n2cc(C(=O)OC)nn2)c1.
What is the InChIKey of methyl 1-(2,5-diethoxyphenyl)triazole-4-carboxylate?
The InChIKey is DGPIRYAZBPTLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-4-20-10-6-7-13(21-5-2)12(8-10)17-9-11(15-16-17)14(18)19-3/h6-9H,4-5H2,1-3H3.
What are the key properties of methyl 1-(2,5-diethoxyphenyl)triazole-4-carboxylate?
methyl 1-(2,5-diethoxyphenyl)triazole-4-carboxylate has a molecular weight of 291.31 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,5-diethoxyphenyl)triazole-4-carboxylate is sourced from PubChem (CID 122241390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).