ethyl 5-[(3-hydroxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxylate

C13H15N3O4 — CID 91034646

IUPACethyl 5-[(3-hydroxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1Cc1ccc(OC)c(O)c1
InChIInChI=1S/C13H15N3O4/c1-3-20-13(18)12-9(14-16-15-12)6-8-4-5-11(19-2)10(17)7-8/h4-5,7,17H,3,6H2,1-2H3,(H,14,15,16)
InChIKeyDNBDBCRFJFLZRR-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.29
Rot. Bonds5

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

ethyl 5-[(3-hydroxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxylate (PubChem CID 91034646) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is ethyl 5-[(3-hydroxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-hydroxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxylate
PubChem CID91034646
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Nameethyl 5-[(3-hydroxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1Cc1ccc(OC)c(O)c1
InChIInChI=1S/C13H15N3O4/c1-3-20-13(18)12-9(14-16-15-12)6-8-4-5-11(19-2)10(17)7-8/h4-5,7,17H,3,6H2,1-2H3,(H,14,15,16)
InChIKeyDNBDBCRFJFLZRR-UHFFFAOYSA-N
XLogP1.29
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2H-triazole-4-carboxylate
CID 91252854
diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate
CID 59114437
ethyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 10867928
ethyl 4-(3-hydroxy-4-methoxyphenyl)benzoate
CID 53221031
5-(aminomethyl)-2-methoxyphenol
CID 1132998
[3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid
CID 169399234
ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7439633
diethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 11291749
ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate
CID 23660222
ethyl 5-(hydroxymethyl)-2-methoxybenzoate
CID 131750236
ethyl 3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate
CID 63357944
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-hydroxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[(3-hydroxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxylate (CID 91034646) is ethyl 5-[(3-hydroxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(3-hydroxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(3-hydroxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1Cc1ccc(OC)c(O)c1.
What is the InChIKey of ethyl 5-[(3-hydroxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxylate?
The InChIKey is DNBDBCRFJFLZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-3-20-13(18)12-9(14-16-15-12)6-8-4-5-11(19-2)10(17)7-8/h4-5,7,17H,3,6H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl 5-[(3-hydroxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxylate?
ethyl 5-[(3-hydroxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxylate has a molecular weight of 277.28 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-hydroxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 91034646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).