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

C19H16N4O3 — CID 169399687

IUPACethyl 5-[4-[(2-cyanophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OCc2ccccc2C#N)cc1
InChIInChI=1S/C19H16N4O3/c1-2-25-19(24)18-17(21-23-22-18)13-7-9-16(10-8-13)26-12-15-6-4-3-5-14(15)11-20/h3-10H,2,12H2,1H3,(H,21,22,23)
InChIKeyFRICSUNLZNUIIL-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.10
Rot. Bonds6

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

ethyl 5-[4-[(2-cyanophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate (PubChem CID 169399687) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is ethyl 5-[4-[(2-cyanophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(2-cyanophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
PubChem CID169399687
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Nameethyl 5-[4-[(2-cyanophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OCc2ccccc2C#N)cc1
InChIInChI=1S/C19H16N4O3/c1-2-25-19(24)18-17(21-23-22-18)13-7-9-16(10-8-13)26-12-15-6-4-3-5-14(15)11-20/h3-10H,2,12H2,1H3,(H,21,22,23)
InChIKeyFRICSUNLZNUIIL-UHFFFAOYSA-N
XLogP3.10
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400384
ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401523
ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399278
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077
ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169399882
ethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate
CID 169400227
ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400606
ethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169399842
ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400090
2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]-2-phenylacetic acid
CID 169401590
ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169400372
ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399374

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(2-cyanophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-[(2-cyanophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate (CID 169399687) is ethyl 5-[4-[(2-cyanophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(2-cyanophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-[(2-cyanophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(OCc2ccccc2C#N)cc1.
What is the InChIKey of ethyl 5-[4-[(2-cyanophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
The InChIKey is FRICSUNLZNUIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-2-25-19(24)18-17(21-23-22-18)13-7-9-16(10-8-13)26-12-15-6-4-3-5-14(15)11-20/h3-10H,2,12H2,1H3,(H,21,22,23).
What are the key properties of ethyl 5-[4-[(2-cyanophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[4-[(2-cyanophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(2-cyanophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).