2-[3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole

C15H12F3N5O — CID 118673300

IUPAC2-[3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole
SMILESC=C(Cn1cnc(-c2cc(C)cc(C(F)(F)F)c2)n1)c1nnco1
InChIInChI=1S/C15H12F3N5O/c1-9-3-11(5-12(4-9)15(16,17)18)13-19-7-23(22-13)6-10(2)14-21-20-8-24-14/h3-5,7-8H,2,6H2,1H3
InChIKeyNGXJLQYIUGJLLY-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.37
Rot. Bonds4

About 2-[3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole

2-[3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole (PubChem CID 118673300) has the molecular formula C15H12F3N5O and a molecular weight of 335.29 g/mol. Its IUPAC name is 2-[3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole
PubChem CID118673300
Molecular FormulaC15H12F3N5O
Molecular Weight335.29 g/mol
Exact Mass335.10
IUPAC Name2-[3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole
SMILESC=C(Cn1cnc(-c2cc(C)cc(C(F)(F)F)c2)n1)c1nnco1
InChIInChI=1S/C15H12F3N5O/c1-9-3-11(5-12(4-9)15(16,17)18)13-19-7-23(22-13)6-10(2)14-21-20-8-24-14/h3-5,7-8H,2,6H2,1H3
InChIKeyNGXJLQYIUGJLLY-UHFFFAOYSA-N
XLogP3.37
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(Z)-2-(2-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)vinyl)-1,3,4-oxadiazole
CID 57519758
2-(3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)prop-1-en-2-yl)-1,3,4-oxadiazole
CID 78425812
2-(2-{3-[3,5-Bis(Trifluoromethyl)phenyl]-1h-1,2,4-Triazol-1-Yl}ethyl)-1,3,4-Oxadiazole
CID 137348304
(1R)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3,4-oxadiazol-2-yl)ethanethiol
CID 60150365
3-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile
CID 57524428
3-[1-[2-(1,3,4-Oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile
CID 70565294
2-[(Z)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 70847683
2-[2-[3-[3,5-Bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 76553592
2-[2-[3-[3-Methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 77942083
Prop-2-enyl 2-[[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
CID 118673290
Ethyl 2-[[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
CID 118673295
Ethyl 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
CID 118674411

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole (CID 118673300) is 2-[3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole is C=C(Cn1cnc(-c2cc(C)cc(C(F)(F)F)c2)n1)c1nnco1.
What is the InChIKey of 2-[3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole?
The InChIKey is NGXJLQYIUGJLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O/c1-9-3-11(5-12(4-9)15(16,17)18)13-19-7-23(22-13)6-10(2)14-21-20-8-24-14/h3-5,7-8H,2,6H2,1H3.
What are the key properties of 2-[3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole?
2-[3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole has a molecular weight of 335.29 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 118673300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).