3-[4-(2-isocyanatoethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole;propanoyl azide

C21H18F3N7O2 — CID 90404968

IUPAC3-[4-(2-isocyanatoethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole;propanoyl azide
SMILESCCC(=O)N=[N+]=[N-].O=C=NCCc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H13F3N4O.C3H5N3O/c19-18(20,21)15-5-7-16(8-6-15)25-11-23-17(24-25)14-3-1-13(2-4-14)9-10-22-12-26;1-2-3(7)5-6-4/h1-8,11H,9-10H2;2H2,1H3
InChIKeyNPJYCJDGZLORIG-UHFFFAOYSA-N
MW457.42 g/mol
LogP5.06
Rot. Bonds6

About 3-[4-(2-isocyanatoethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole;propanoyl azide

3-[4-(2-isocyanatoethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole;propanoyl azide (PubChem CID 90404968) has the molecular formula C21H18F3N7O2 and a molecular weight of 457.42 g/mol. Its IUPAC name is 3-[4-(2-isocyanatoethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole;propanoyl azide.

Molecular Properties

Compound Name3-[4-(2-isocyanatoethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole;propanoyl azide
PubChem CID90404968
Molecular FormulaC21H18F3N7O2
Molecular Weight457.42 g/mol
Exact Mass457.15
IUPAC Name3-[4-(2-isocyanatoethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole;propanoyl azide
SMILESCCC(=O)N=[N+]=[N-].O=C=NCCc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H13F3N4O.C3H5N3O/c19-18(20,21)15-5-7-16(8-6-15)25-11-23-17(24-25)14-3-1-13(2-4-14)9-10-22-12-26;1-2-3(7)5-6-4/h1-8,11H,9-10H2;2H2,1H3
InChIKeyNPJYCJDGZLORIG-UHFFFAOYSA-N
XLogP5.06
TPSA125.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.42
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-isocyanatoethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole;propanoyl azide?
The IUPAC name of 3-[4-(2-isocyanatoethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole;propanoyl azide (CID 90404968) is 3-[4-(2-isocyanatoethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole;propanoyl azide.
What is the SMILES notation for 3-[4-(2-isocyanatoethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole;propanoyl azide?
The canonical SMILES for 3-[4-(2-isocyanatoethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole;propanoyl azide is CCC(=O)N=[N+]=[N-].O=C=NCCc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 3-[4-(2-isocyanatoethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole;propanoyl azide?
The InChIKey is NPJYCJDGZLORIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O.C3H5N3O/c19-18(20,21)15-5-7-16(8-6-15)25-11-23-17(24-25)14-3-1-13(2-4-14)9-10-22-12-26;1-2-3(7)5-6-4/h1-8,11H,9-10H2;2H2,1H3.
What are the key properties of 3-[4-(2-isocyanatoethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole;propanoyl azide?
3-[4-(2-isocyanatoethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole;propanoyl azide has a molecular weight of 457.42 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-isocyanatoethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole;propanoyl azide is sourced from PubChem (CID 90404968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).