ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate

C12H13N3O3 — CID 55184919

IUPACethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C(O)c2ccccc2)n1
InChIInChI=1S/C12H13N3O3/c1-2-18-12(17)11-13-10(14-15-11)9(16)8-6-4-3-5-7-8/h3-7,9,16H,2H2,1H3,(H,13,14,15)
InChIKeyVNEPAABHYGJRHF-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.06
Rot. Bonds4

About ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate

ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 55184919) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID55184919
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Nameethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C(O)c2ccccc2)n1
InChIInChI=1S/C12H13N3O3/c1-2-18-12(17)11-13-10(14-15-11)9(16)8-6-4-3-5-7-8/h3-7,9,16H,2H2,1H3,(H,13,14,15)
InChIKeyVNEPAABHYGJRHF-UHFFFAOYSA-N
XLogP1.06
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

alpha-Phenyl-1H-1,2,4-triazole-5-methanol
CID 3399691
ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate
CID 59531741
5-benzyl-1H-1,2,4-triazole-3-carboxylic acid
CID 90345164
5-Benzyloxymethyl-1,2,4-triazole-3-carboxylic acid ethyl ester
CID 142768165
1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-phenylpropan-2-ol
CID 72122706
Ethyl 3-(4-fluorobenzyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381683
Ethyl 3-(2-fluorobenzyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381778
Ethyl 5-(3-fluorobenzyl)-1H-1,2,4-triazole-3-carboxylate
CID 63381821
ethyl 5-[(2,3-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 80126969
ethyl 5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 80385230
ethyl 5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 80385234
ethyl 5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 80391129

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate (CID 55184919) is ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(C(O)c2ccccc2)n1.
What is the InChIKey of ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is VNEPAABHYGJRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-18-12(17)11-13-10(14-15-11)9(16)8-6-4-3-5-7-8/h3-7,9,16H,2H2,1H3,(H,13,14,15).
What are the key properties of ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 55184919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).