ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate

C18H14N4O2 — CID 169399882

IUPACethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C18H14N4O2/c1-2-24-18(23)17-16(20-22-21-17)15-8-4-7-14(10-15)13-6-3-5-12(9-13)11-19/h3-10H,2H2,1H3,(H,20,21,22)
InChIKeyOIWQQFOXWRPVJY-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.19
Rot. Bonds4

About ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169399882) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate
PubChem CID169399882
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Nameethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C18H14N4O2/c1-2-24-18(23)17-16(20-22-21-17)15-8-4-7-14(10-15)13-6-3-5-12(9-13)11-19/h3-10H,2H2,1H3,(H,20,21,22)
InChIKeyOIWQQFOXWRPVJY-UHFFFAOYSA-N
XLogP3.19
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate
CID 169401350
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
ethyl 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxylate
CID 169400053
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169400608
ethyl 3-(3-cyanophenyl)-1,2-oxazole-4-carboxylate
CID 23465061
ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400957
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
CID 169401856
5-[2-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxamide
CID 169402878
ethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate
CID 169401471
ethyl 5-[4-[(2-cyanophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169399687

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate (CID 169399882) is ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cccc(-c2cccc(C#N)c2)c1.
What is the InChIKey of ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is OIWQQFOXWRPVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c1-2-24-18(23)17-16(20-22-21-17)15-8-4-7-14(10-15)13-6-3-5-12(9-13)11-19/h3-10H,2H2,1H3,(H,20,21,22).
What are the key properties of ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 318.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).