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

C32H30F3IN8O4 — CID 157054078

IUPAC5-[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
SMILESCC(C)OC(=O)/C=C\I.[C-]#[N+]c1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1.[C-]#[N+]c1cc(C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1
InChIInChI=1S/C16H16N4O2.C10H5F3N4.C6H9IO2/c1-11(2)22-15(21)5-6-20-10-18-16(19-20)13-7-12(3)8-14(9-13)17-4;1-14-8-3-6(9-15-5-16-17-9)2-7(4-8)10(11,12)13;1-5(2)9-6(8)3-4-7/h5-11H,1-3H3;2-5H,(H,15,16,17);3-5H,1-2H3/b6-5-;;4-3-
InChIKeyAANSQCKGQJCRJP-RVXVADJVSA-N
MW774.54 g/mol
LogP8.15
Rot. Bonds7

About 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

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 (PubChem CID 157054078) has the molecular formula C32H30F3IN8O4 and a molecular weight of 774.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID157054078
Molecular FormulaC32H30F3IN8O4
Molecular Weight774.54 g/mol
Exact Mass774.14
IUPAC Name5-[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
SMILESCC(C)OC(=O)/C=C\I.[C-]#[N+]c1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1.[C-]#[N+]c1cc(C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1
InChIInChI=1S/C16H16N4O2.C10H5F3N4.C6H9IO2/c1-11(2)22-15(21)5-6-20-10-18-16(19-20)13-7-12(3)8-14(9-13)17-4;1-14-8-3-6(9-15-5-16-17-9)2-7(4-8)10(11,12)13;1-5(2)9-6(8)3-4-7/h5-11H,1-3H3;2-5H,(H,15,16,17);3-5H,1-2H3/b6-5-;;4-3-
InChIKeyAANSQCKGQJCRJP-RVXVADJVSA-N
XLogP8.15
TPSA133.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.54
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)/C=C\I.[C-]#[N+]c1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1.[C-]#[N+]c1cc(C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.
What is the InChIKey of 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?
The InChIKey is AANSQCKGQJCRJP-RVXVADJVSA-N. The full InChI is InChI=1S/C16H16N4O2.C10H5F3N4.C6H9IO2/c1-11(2)22-15(21)5-6-20-10-18-16(19-20)13-7-12(3)8-14(9-13)17-4;1-14-8-3-6(9-15-5-16-17-9)2-7(4-8)10(11,12)13;1-5(2)9-6(8)3-4-7/h5-11H,1-3H3;2-5H,(H,15,16,17);3-5H,1-2H3/b6-5-;;4-3-.
What are the key properties of 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?
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 has a molecular weight of 774.54 g/mol, XLogP of 8.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157054078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).