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

C15H19N3O3 — CID 169399278

IUPACethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OCC(C)C)cc1
InChIInChI=1S/C15H19N3O3/c1-4-20-15(19)14-13(16-18-17-14)11-5-7-12(8-6-11)21-9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,16,17,18)
InChIKeyFCORRCMVYLCZRT-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.68
Rot. Bonds6

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

ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169399278) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
PubChem CID169399278
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Nameethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OCC(C)C)cc1
InChIInChI=1S/C15H19N3O3/c1-4-20-15(19)14-13(16-18-17-14)11-5-7-12(8-6-11)21-9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,16,17,18)
InChIKeyFCORRCMVYLCZRT-UHFFFAOYSA-N
XLogP2.68
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401523
ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400606
ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400116
ethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400384
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077
ethyl 5-[4-(cyclopropanecarbonyloxy)phenyl]-2H-triazole-4-carboxylate
CID 169400764
ethyl 2-amino-4-methyl-6-[4-(2-methylpropoxy)phenyl]pyrimidine-5-carboxylate
CID 54851374
2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]-2-phenylacetic acid
CID 169401590
ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400360
ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
CID 169398981
ethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate
CID 169400227
ethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169399842

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate (CID 169399278) is ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(OCC(C)C)cc1.
What is the InChIKey of ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is FCORRCMVYLCZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-4-20-15(19)14-13(16-18-17-14)11-5-7-12(8-6-11)21-9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,16,17,18).
What are the key properties of ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 289.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).