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

C27H19F3N12O2 — CID 157265920

IUPAC2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-isocyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
SMILES[C-]#[N+]c1cc(-c2ncn(/C=C\C(=O)NN)n2)cc(C(F)(F)F)c1.[C-]#[N+]c1cc(C)cc(-c2ncn(/C=C\c3nnco3)n2)c1
InChIInChI=1S/C14H10N6O.C13H9F3N6O/c1-10-5-11(7-12(6-10)15-2)14-16-8-20(19-14)4-3-13-18-17-9-21-13;1-18-10-5-8(4-9(6-10)13(14,15)16)12-19-7-22(21-12)3-2-11(23)20-17/h3-9H,1H3;2-7H,17H2,(H,20,23)/b4-3-;3-2-
InChIKeyAXZLKUHPAGRQPM-DLEFDPBHSA-N
MW600.53 g/mol
LogP4.79
Rot. Bonds6

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

2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-isocyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide (PubChem CID 157265920) has the molecular formula C27H19F3N12O2 and a molecular weight of 600.53 g/mol. Its IUPAC name is 2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-isocyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide.

Molecular Properties

Compound Name2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-isocyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
PubChem CID157265920
Molecular FormulaC27H19F3N12O2
Molecular Weight600.53 g/mol
Exact Mass600.17
IUPAC Name2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-isocyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
SMILES[C-]#[N+]c1cc(-c2ncn(/C=C\C(=O)NN)n2)cc(C(F)(F)F)c1.[C-]#[N+]c1cc(C)cc(-c2ncn(/C=C\c3nnco3)n2)c1
InChIInChI=1S/C14H10N6O.C13H9F3N6O/c1-10-5-11(7-12(6-10)15-2)14-16-8-20(19-14)4-3-13-18-17-9-21-13;1-18-10-5-8(4-9(6-10)13(14,15)16)12-19-7-22(21-12)3-2-11(23)20-17/h3-9H,1H3;2-7H,17H2,(H,20,23)/b4-3-;3-2-
InChIKeyAXZLKUHPAGRQPM-DLEFDPBHSA-N
XLogP4.79
TPSA164.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.53
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-isocyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide with MolForge

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Related Compounds

5-[3-isocyano-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-iodoprop-2-enoate;propan-2-yl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 157054078
(Z)-3-[3-[3-isocyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 157495285
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
2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 89027489

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-isocyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?
The IUPAC name of 2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-isocyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide (CID 157265920) is 2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-isocyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide.
What is the SMILES notation for 2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-isocyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?
The canonical SMILES for 2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-isocyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide is [C-]#[N+]c1cc(-c2ncn(/C=C\C(=O)NN)n2)cc(C(F)(F)F)c1.[C-]#[N+]c1cc(C)cc(-c2ncn(/C=C\c3nnco3)n2)c1.
What is the InChIKey of 2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-isocyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?
The InChIKey is AXZLKUHPAGRQPM-DLEFDPBHSA-N. The full InChI is InChI=1S/C14H10N6O.C13H9F3N6O/c1-10-5-11(7-12(6-10)15-2)14-16-8-20(19-14)4-3-13-18-17-9-21-13;1-18-10-5-8(4-9(6-10)13(14,15)16)12-19-7-22(21-12)3-2-11(23)20-17/h3-9H,1H3;2-7H,17H2,(H,20,23)/b4-3-;3-2-.
What are the key properties of 2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-isocyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?
2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-isocyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide has a molecular weight of 600.53 g/mol, XLogP of 4.79, 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-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-isocyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide is sourced from PubChem (CID 157265920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).