ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate

C13H15N3O3 — CID 135563871

IUPACethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccc(OC)cc2)nn1
InChIInChI=1S/C13H15N3O3/c1-3-19-13(17)9-16-8-12(14-15-16)10-4-6-11(18-2)7-5-10/h4-8H,3,9H2,1-2H3
InChIKeyRIGDIKYFVSXYJQ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.52
Rot. Bonds5

About ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate

ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate (PubChem CID 135563871) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate
PubChem CID135563871
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccc(OC)cc2)nn1
InChIInChI=1S/C13H15N3O3/c1-3-19-13(17)9-16-8-12(14-15-16)10-4-6-11(18-2)7-5-10/h4-8H,3,9H2,1-2H3
InChIKeyRIGDIKYFVSXYJQ-UHFFFAOYSA-N
XLogP1.52
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-methoxyphenyl)triazol-1-yl]-N-methylacetamide
CID 155020377
ethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate
CID 70847799
1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanone
CID 53321268
ethyl 2-[4-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]acetate
CID 59525782
5-[4-(4-methoxyphenyl)triazol-1-yl]pentan-1-ol
CID 118336678
ethyl 2-[4-(4-methyl-1,3-thiazol-5-yl)triazol-1-yl]acetate
CID 167871828
1-(2-methoxyethyl)-4-(4-methoxyphenyl)triazole
CID 50852608
1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole
CID 129189733
ethyl 2-[4-(4-bromo-2-fluorophenyl)triazol-1-yl]acetate
CID 69294253
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
N-(1,3-benzothiazol-2-yl)-2-[4-(4-methoxyphenyl)triazol-1-yl]acetamide
CID 155528498
2-[4-[4-(1-adamantyl)phenyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone
CID 175927118

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate (CID 135563871) is ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2ccc(OC)cc2)nn1.
What is the InChIKey of ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate?
The InChIKey is RIGDIKYFVSXYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-19-13(17)9-16-8-12(14-15-16)10-4-6-11(18-2)7-5-10/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate?
ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate has a molecular weight of 261.28 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate is sourced from PubChem (CID 135563871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).