2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-1,3,4-oxadiazole

C14H9F6N5O — CID 137348304

IUPAC2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2ncn(CCc3nnco3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H9F6N5O/c15-13(16,17)9-3-8(4-10(5-9)14(18,19)20)12-21-6-25(24-12)2-1-11-23-22-7-26-11/h3-7H,1-2H2
InChIKeyCSKHNYIZBSBQMW-UHFFFAOYSA-N
MW377.25 g/mol
LogP3.61
Rot. Bonds4

About 2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-1,3,4-oxadiazole

2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-1,3,4-oxadiazole (PubChem CID 137348304) has the molecular formula C14H9F6N5O and a molecular weight of 377.25 g/mol. Its IUPAC name is 2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-1,3,4-oxadiazole
PubChem CID137348304
Molecular FormulaC14H9F6N5O
Molecular Weight377.25 g/mol
Exact Mass377.07
IUPAC Name2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2ncn(CCc3nnco3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H9F6N5O/c15-13(16,17)9-3-8(4-10(5-9)14(18,19)20)12-21-6-25(24-12)2-1-11-23-22-7-26-11/h3-7H,1-2H2
InChIKeyCSKHNYIZBSBQMW-UHFFFAOYSA-N
XLogP3.61
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 53.61
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
(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-(3,4-difluorophenyl)-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1,2,4-oxadiazole
CID 72019638
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
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
2-[3-[3-[3-(Fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole
CID 118674422
3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-iminopropanamide
CID 123145072

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-1,3,4-oxadiazole (CID 137348304) is 2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-1,3,4-oxadiazole is FC(F)(F)c1cc(-c2ncn(CCc3nnco3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-1,3,4-oxadiazole?
The InChIKey is CSKHNYIZBSBQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6N5O/c15-13(16,17)9-3-8(4-10(5-9)14(18,19)20)12-21-6-25(24-12)2-1-11-23-22-7-26-11/h3-7H,1-2H2.
What are the key properties of 2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-1,3,4-oxadiazole?
2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-1,3,4-oxadiazole has a molecular weight of 377.25 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 137348304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).