ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate

C13H15N3O3 — CID 55218772

IUPACethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(COc2ccccc2)n(C)n1
InChIInChI=1S/C13H15N3O3/c1-3-18-13(17)12-14-11(16(2)15-12)9-19-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3
InChIKeyBWSNCSVGZYJTCB-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.57
Rot. Bonds5

About ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate

ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate (PubChem CID 55218772) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate
PubChem CID55218772
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(COc2ccccc2)n(C)n1
InChIInChI=1S/C13H15N3O3/c1-3-18-13(17)12-14-11(16(2)15-12)9-19-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3
InChIKeyBWSNCSVGZYJTCB-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate (CID 55218772) is ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(COc2ccccc2)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is BWSNCSVGZYJTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-18-13(17)12-14-11(16(2)15-12)9-19-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate?
ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 55218772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).