cyanomethyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate

C18H11F3N4O2 — CID 7500408

IUPACcyanomethyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESN#CCOC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H11F3N4O2/c19-18(20,21)13-7-4-8-14(11-13)25-16(12-5-2-1-3-6-12)23-15(24-25)17(26)27-10-9-22/h1-8,11H,10H2
InChIKeyKKJNJAFYAUZYAC-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.63
Rot. Bonds4

About cyanomethyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate

cyanomethyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate (PubChem CID 7500408) has the molecular formula C18H11F3N4O2 and a molecular weight of 372.31 g/mol. Its IUPAC name is cyanomethyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namecyanomethyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
PubChem CID7500408
Molecular FormulaC18H11F3N4O2
Molecular Weight372.31 g/mol
Exact Mass372.08
IUPAC Namecyanomethyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESN#CCOC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H11F3N4O2/c19-18(20,21)13-7-4-8-14(11-13)25-16(12-5-2-1-3-6-12)23-15(24-25)17(26)27-10-9-22/h1-8,11H,10H2
InChIKeyKKJNJAFYAUZYAC-UHFFFAOYSA-N
XLogP3.63
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of cyanomethyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate (CID 7500408) is cyanomethyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for cyanomethyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for cyanomethyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate is N#CCOC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of cyanomethyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is KKJNJAFYAUZYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O2/c19-18(20,21)13-7-4-8-14(11-13)25-16(12-5-2-1-3-6-12)23-15(24-25)17(26)27-10-9-22/h1-8,11H,10H2.
What are the key properties of cyanomethyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
cyanomethyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 372.31 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 7500408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).