ethyl 5-[2-(butan-2-yloxymethyl)phenyl]-2H-triazole-4-carboxylate

C16H21N3O3 — CID 169399574

IUPACethyl 5-[2-(butan-2-yloxymethyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1COC(C)CC
InChIInChI=1S/C16H21N3O3/c1-4-11(3)22-10-12-8-6-7-9-13(12)14-15(18-19-17-14)16(20)21-5-2/h6-9,11H,4-5,10H2,1-3H3,(H,17,18,19)
InChIKeyZZYZGEUMMDPYDM-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.96
Rot. Bonds7

About ethyl 5-[2-(butan-2-yloxymethyl)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[2-(butan-2-yloxymethyl)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169399574) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 5-[2-(butan-2-yloxymethyl)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(butan-2-yloxymethyl)phenyl]-2H-triazole-4-carboxylate
PubChem CID169399574
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nameethyl 5-[2-(butan-2-yloxymethyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1COC(C)CC
InChIInChI=1S/C16H21N3O3/c1-4-11(3)22-10-12-8-6-7-9-13(12)14-15(18-19-17-14)16(20)21-5-2/h6-9,11H,4-5,10H2,1-3H3,(H,17,18,19)
InChIKeyZZYZGEUMMDPYDM-UHFFFAOYSA-N
XLogP2.96
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400116
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169399648
ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399795
ethyl 5-[2-[(4-methylpiperidin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169399651
ethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate
CID 169400307
ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401402
ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169399469
ethyl 5-(2-hexylsulfanylphenyl)-2H-triazole-4-carboxylate
CID 169399543
2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid
CID 169400503
ethyl 5-(5-butan-2-yl-2-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169401515
ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401473

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(butan-2-yloxymethyl)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-(butan-2-yloxymethyl)phenyl]-2H-triazole-4-carboxylate (CID 169399574) is ethyl 5-[2-(butan-2-yloxymethyl)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-(butan-2-yloxymethyl)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-(butan-2-yloxymethyl)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccccc1COC(C)CC.
What is the InChIKey of ethyl 5-[2-(butan-2-yloxymethyl)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is ZZYZGEUMMDPYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-4-11(3)22-10-12-8-6-7-9-13(12)14-15(18-19-17-14)16(20)21-5-2/h6-9,11H,4-5,10H2,1-3H3,(H,17,18,19).
What are the key properties of ethyl 5-[2-(butan-2-yloxymethyl)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[2-(butan-2-yloxymethyl)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(butan-2-yloxymethyl)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).