5-[2-ethyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile

C15H10F3N5O — CID 122478831

IUPAC5-[2-ethyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile
SMILESCCc1nc(-c2n[nH]nc2C#N)c(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C15H10F3N5O/c1-2-11-20-13(12-10(7-19)21-23-22-12)14(24-11)8-4-3-5-9(6-8)15(16,17)18/h3-6H,2H2,1H3,(H,21,22,23)
InChIKeyFGNGDVBGTKTNPJ-UHFFFAOYSA-N
MW333.27 g/mol
LogP3.58
Rot. Bonds3

About 5-[2-ethyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile

5-[2-ethyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478831) has the molecular formula C15H10F3N5O and a molecular weight of 333.27 g/mol. Its IUPAC name is 5-[2-ethyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-ethyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile
PubChem CID122478831
Molecular FormulaC15H10F3N5O
Molecular Weight333.27 g/mol
Exact Mass333.08
IUPAC Name5-[2-ethyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile
SMILESCCc1nc(-c2n[nH]nc2C#N)c(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C15H10F3N5O/c1-2-11-20-13(12-10(7-19)21-23-22-12)14(24-11)8-4-3-5-9(6-8)15(16,17)18/h3-6H,2H2,1H3,(H,21,22,23)
InChIKeyFGNGDVBGTKTNPJ-UHFFFAOYSA-N
XLogP3.58
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122447313
5-[4-(diethylamino)-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477670
5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477555
5-[3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477616
5-[1-[3-(trifluoromethyl)phenyl]indol-6-yl]-2H-triazole-4-carbonitrile
CID 122478931
5-[3-bromo-5-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122478006
5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile
CID 122478908
5-[3-[3,5-bis(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile
CID 122478977
2-(methylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonitrile
CID 143518096
5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 170147279
6-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 67173582
2-amino-5-ethyl-6-phenyl-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 3400568

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[2-ethyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile (CID 122478831) is 5-[2-ethyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[2-ethyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[2-ethyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile is CCc1nc(-c2n[nH]nc2C#N)c(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 5-[2-ethyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile?
The InChIKey is FGNGDVBGTKTNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N5O/c1-2-11-20-13(12-10(7-19)21-23-22-12)14(24-11)8-4-3-5-9(6-8)15(16,17)18/h3-6H,2H2,1H3,(H,21,22,23).
What are the key properties of 5-[2-ethyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile?
5-[2-ethyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile has a molecular weight of 333.27 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).