ethyl 5-(phenylmethoxymethyl)-1H-1,2,4-triazole-3-carboxylate

C13H15N3O3 — CID 142768165

IUPACethyl 5-(phenylmethoxymethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(COCc2ccccc2)n1
InChIInChI=1S/C13H15N3O3/c1-2-19-13(17)12-14-11(15-16-12)9-18-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15,16)
InChIKeyGAYKWXIWQVPFFU-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.70
Rot. Bonds6

About ethyl 5-(phenylmethoxymethyl)-1H-1,2,4-triazole-3-carboxylate

ethyl 5-(phenylmethoxymethyl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 142768165) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 5-(phenylmethoxymethyl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(phenylmethoxymethyl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID142768165
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl 5-(phenylmethoxymethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(COCc2ccccc2)n1
InChIInChI=1S/C13H15N3O3/c1-2-19-13(17)12-14-11(15-16-12)9-18-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15,16)
InChIKeyGAYKWXIWQVPFFU-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate
CID 59531741
ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 55184919
ethyl 5-(phenoxymethyl)-1 H-1,2,4-triazole-3-carboxylate
CID 63381459
ethyl 5-[[3-fluoro-5-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate
CID 126504856
ethyl 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylate
CID 154658677
ethyl 5-[fluoro(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 157020886
(2-fluorophenyl)methyl 3-amino-1H-1,2,4-triazole-5-carboxylate
CID 64332816
5-(phenylmethoxymethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 167831888
3-(difluoromethyl)-5-(2-phenylmethoxyethyl)-1H-1,2,4-triazole
CID 167973492
1,2,4-Triazole, 3,5-bis(benzoyloxymethyl)-
CID 570163
benzyl 1H-1,2,4-triazole-5-carboxylate
CID 12866397
ethyl 5-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1H-1,2,4-triazole-3-carboxylate
CID 20586020

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(phenylmethoxymethyl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(phenylmethoxymethyl)-1H-1,2,4-triazole-3-carboxylate (CID 142768165) is ethyl 5-(phenylmethoxymethyl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(phenylmethoxymethyl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(phenylmethoxymethyl)-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(COCc2ccccc2)n1.
What is the InChIKey of ethyl 5-(phenylmethoxymethyl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is GAYKWXIWQVPFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-19-13(17)12-14-11(15-16-12)9-18-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15,16).
What are the key properties of ethyl 5-(phenylmethoxymethyl)-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-(phenylmethoxymethyl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(phenylmethoxymethyl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 142768165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).