(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

C31H27F3N10O5 — CID 157495285

IUPAC(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
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\C(=O)OC(=O)OCC(C)C)n2)c1
InChIInChI=1S/C18H18N4O4.C13H9F3N6O/c1-12(2)10-25-18(24)26-16(23)5-6-22-11-20-17(21-22)14-7-13(3)8-15(9-14)19-4;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/h5-9,11-12H,10H2,1-3H3;2-7H,17H2,(H,20,23)/b6-5-;3-2-
InChIKeyBXTJGJSYAICGEE-GLAYNFQLSA-N
MW676.62 g/mol
LogP5.59
Rot. Bonds8

About (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

(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 (PubChem CID 157495285) has the molecular formula C31H27F3N10O5 and a molecular weight of 676.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157495285
Molecular FormulaC31H27F3N10O5
Molecular Weight676.62 g/mol
Exact Mass676.21
IUPAC Name(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
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\C(=O)OC(=O)OCC(C)C)n2)c1
InChIInChI=1S/C18H18N4O4.C13H9F3N6O/c1-12(2)10-25-18(24)26-16(23)5-6-22-11-20-17(21-22)14-7-13(3)8-15(9-14)19-4;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/h5-9,11-12H,10H2,1-3H3;2-7H,17H2,(H,20,23)/b6-5-;3-2-
InChIKeyBXTJGJSYAICGEE-GLAYNFQLSA-N
XLogP5.59
TPSA177.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.62
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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'}

Analyze (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 with MolForge

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Related Compounds

Propan-2-yl 3-[3-[3-amino-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 123750044
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
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
hydrazine;2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;hydrate
CID 157848335
methyl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;methyl (Z)-3-iodoprop-2-enoate;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 160357486
2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 89027460
(Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 160570208
(Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 160874390

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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\C(=O)OC(=O)OCC(C)C)n2)c1.
What is the InChIKey of (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?
The InChIKey is BXTJGJSYAICGEE-GLAYNFQLSA-N. The full InChI is InChI=1S/C18H18N4O4.C13H9F3N6O/c1-12(2)10-25-18(24)26-16(23)5-6-22-11-20-17(21-22)14-7-13(3)8-15(9-14)19-4;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/h5-9,11-12H,10H2,1-3H3;2-7H,17H2,(H,20,23)/b6-5-;3-2-.
What are the key properties of (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?
(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 has a molecular weight of 676.62 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157495285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).