ethyl 2-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]acetate

C13H15N3O3 — CID 46398039

IUPACethyl 2-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1n[nH]c(COc2ccccc2)n1
InChIInChI=1S/C13H15N3O3/c1-2-18-13(17)8-11-14-12(16-15-11)9-19-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15,16)
InChIKeyPWGDOAAMFKHYEF-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.49
Rot. Bonds6

About ethyl 2-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]acetate

ethyl 2-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]acetate (PubChem CID 46398039) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 2-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]acetate
PubChem CID46398039
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl 2-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1n[nH]c(COc2ccccc2)n1
InChIInChI=1S/C13H15N3O3/c1-2-18-13(17)8-11-14-12(16-15-11)9-19-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15,16)
InChIKeyPWGDOAAMFKHYEF-UHFFFAOYSA-N
XLogP1.49
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Phenoxymethyl)-1H-1,2,4-triazol-5-amine
CID 3780076
4-(3-phenoxypropyl)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholine
CID 72122589
4-[3-(4-fluorophenoxy)propyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
CID 72122658
3,5-bis(phenoxymethyl)-4H-1,2,4-triazol-4-amine
CID 626571
[3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]methanamine hydrochloride
CID 75419345
ethyl 5-(phenoxymethyl)-1 H-1,2,4-triazole-3-carboxylate
CID 63381459
ethyl 2-(3-((4-chlorophenoxy)methyl)-1H-1,2,4-triazol-5-yl)acetate
CID 39860334
3-cyclopropyl-5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole
CID 50985593
3-[(1S)-1-(3-chlorophenoxy)ethyl]-5-methyl-1H-1,2,4-triazole
CID 94377632
5-[(2-methoxyphenoxy)methyl]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole
CID 125516337
2-[1-Tert-butyl-5-[(2,4-difluorophenoxy)methyl]-1,2,4-triazol-3-yl]acetamide
CID 131898828
5-(1-phenoxyethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride
CID 23337881

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]acetate (CID 46398039) is ethyl 2-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1n[nH]c(COc2ccccc2)n1.
What is the InChIKey of ethyl 2-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]acetate?
The InChIKey is PWGDOAAMFKHYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-18-13(17)8-11-14-12(16-15-11)9-19-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15,16).
What are the key properties of ethyl 2-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]acetate?
ethyl 2-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]acetate has a molecular weight of 261.28 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 46398039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).