2-[(Z)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide

C27H22F6N10O2 — CID 158192743

IUPAC2-[(Z)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
SMILESCc1cc(-c2ncn(/C=C\C(=O)NN)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\c3nnco3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H10F3N5O.C13H12F3N5O/c1-9-4-10(6-11(5-9)14(15,16)17)13-18-7-22(21-13)3-2-12-20-19-8-23-12;1-8-4-9(6-10(5-8)13(14,15)16)12-18-7-21(20-12)3-2-11(22)19-17/h2-8H,1H3;2-7H,17H2,1H3,(H,19,22)/b2*3-2-
InChIKeyFZYSDYWHBAASCU-BHPSOXLSSA-N
MW632.53 g/mol
LogP5.02
Rot. Bonds6

About 2-[(Z)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide

2-[(Z)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide (PubChem CID 158192743) has the molecular formula C27H22F6N10O2 and a molecular weight of 632.53 g/mol. Its IUPAC name is 2-[(Z)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide.

Molecular Properties

Compound Name2-[(Z)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
PubChem CID158192743
Molecular FormulaC27H22F6N10O2
Molecular Weight632.53 g/mol
Exact Mass632.18
IUPAC Name2-[(Z)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
SMILESCc1cc(-c2ncn(/C=C\C(=O)NN)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\c3nnco3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H10F3N5O.C13H12F3N5O/c1-9-4-10(6-11(5-9)14(15,16)17)13-18-7-22(21-13)3-2-12-20-19-8-23-12;1-8-4-9(6-10(5-8)13(14,15)16)12-18-7-21(20-12)3-2-11(22)19-17/h2-8H,1H3;2-7H,17H2,1H3,(H,19,22)/b2*3-2-
InChIKeyFZYSDYWHBAASCU-BHPSOXLSSA-N
XLogP5.02
TPSA155.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.53
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(Z)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide with MolForge

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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
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
(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-N-(pyrrolidin-1-yl)acrylamide
CID 71492983
(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-N'-pivaloylacrylohydrazide
CID 72163171
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
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide
CID 77992742
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide
CID 90349260
(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide
CID 117732321
N'-[(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2,2-dimethylpropanehydrazide
CID 121360584

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?
The IUPAC name of 2-[(Z)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide (CID 158192743) is 2-[(Z)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide.
What is the SMILES notation for 2-[(Z)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?
The canonical SMILES for 2-[(Z)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide is Cc1cc(-c2ncn(/C=C\C(=O)NN)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\c3nnco3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[(Z)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?
The InChIKey is FZYSDYWHBAASCU-BHPSOXLSSA-N. The full InChI is InChI=1S/C14H10F3N5O.C13H12F3N5O/c1-9-4-10(6-11(5-9)14(15,16)17)13-18-7-22(21-13)3-2-12-20-19-8-23-12;1-8-4-9(6-10(5-8)13(14,15)16)12-18-7-21(20-12)3-2-11(22)19-17/h2-8H,1H3;2-7H,17H2,1H3,(H,19,22)/b2*3-2-.
What are the key properties of 2-[(Z)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?
2-[(Z)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide has a molecular weight of 632.53 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide is sourced from PubChem (CID 158192743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).