ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate

C16H14N4O2 — CID 169399077

IUPACethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C16H14N4O2/c1-2-22-16(21)15-14(18-20-19-15)12-8-6-11(7-9-12)13-5-3-4-10-17-13/h3-10H,2H2,1H3,(H,18,19,20)
InChIKeyMAUPMEWJNJJHNW-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.71
Rot. Bonds4

About ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate

ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate (PubChem CID 169399077) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
PubChem CID169399077
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Nameethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C16H14N4O2/c1-2-22-16(21)15-14(18-20-19-15)12-8-6-11(7-9-12)13-5-3-4-10-17-13/h3-10H,2H2,1H3,(H,18,19,20)
InChIKeyMAUPMEWJNJJHNW-UHFFFAOYSA-N
XLogP2.71
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
CID 169398981
ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399278
ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401523
ethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate
CID 169400227
ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400606
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
ethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399671
3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid
CID 169400571
ethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate
CID 169401570
ethyl 5-(4-chloroquinolin-6-yl)-2H-triazole-4-carboxylate
CID 169401852
2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]-2-phenylacetic acid
CID 169401590
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate (CID 169399077) is ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(-c2ccccn2)cc1.
What is the InChIKey of ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate?
The InChIKey is MAUPMEWJNJJHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-2-22-16(21)15-14(18-20-19-15)12-8-6-11(7-9-12)13-5-3-4-10-17-13/h3-10H,2H2,1H3,(H,18,19,20).
What are the key properties of ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).