ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate

C19H19N3O3 — CID 169399374

IUPACethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(C)c(OCc2ccccc2)c1
InChIInChI=1S/C19H19N3O3/c1-3-24-19(23)18-17(20-22-21-18)15-10-9-13(2)16(11-15)25-12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,20,21,22)
InChIKeyLNFYZHXFZPUPKM-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.54
Rot. Bonds6

About ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169399374) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169399374
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Nameethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(C)c(OCc2ccccc2)c1
InChIInChI=1S/C19H19N3O3/c1-3-24-19(23)18-17(20-22-21-18)15-10-9-13(2)16(11-15)25-12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,20,21,22)
InChIKeyLNFYZHXFZPUPKM-UHFFFAOYSA-N
XLogP3.54
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2H-triazole-4-carboxylate
CID 169400742
5-(4-methoxy-3-phenylmethoxyphenyl)-2H-triazole-4-carboxamide
CID 169402081
ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400090
ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169400372
ethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400384
ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate
CID 169401546
ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
CID 169399819
ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400780
ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399810
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
ethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399837
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate (CID 169399374) is ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(C)c(OCc2ccccc2)c1.
What is the InChIKey of ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is LNFYZHXFZPUPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-3-24-19(23)18-17(20-22-21-18)15-10-9-13(2)16(11-15)25-12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).