4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,2,4-triazol-3-yl]benzoyl azide

C18H9F7N6O — CID 86675814

IUPAC4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,2,4-triazol-3-yl]benzoyl azide
SMILES[N-]=[N+]=NC(=O)c1ccc(-c2ncn(-c3ccc(C(F)(F)C(F)(F)C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H9F7N6O/c19-16(20,17(21,22)18(23,24)25)12-5-7-13(8-6-12)31-9-27-14(29-31)10-1-3-11(4-2-10)15(32)28-30-26/h1-9H
InChIKeyMRJPUYLQYAFXPS-UHFFFAOYSA-N
MW458.30 g/mol
LogP5.67
Rot. Bonds5

About 4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,2,4-triazol-3-yl]benzoyl azide

4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,2,4-triazol-3-yl]benzoyl azide (PubChem CID 86675814) has the molecular formula C18H9F7N6O and a molecular weight of 458.30 g/mol. Its IUPAC name is 4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,2,4-triazol-3-yl]benzoyl azide.

Molecular Properties

Compound Name4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,2,4-triazol-3-yl]benzoyl azide
PubChem CID86675814
Molecular FormulaC18H9F7N6O
Molecular Weight458.30 g/mol
Exact Mass458.07
IUPAC Name4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,2,4-triazol-3-yl]benzoyl azide
SMILES[N-]=[N+]=NC(=O)c1ccc(-c2ncn(-c3ccc(C(F)(F)C(F)(F)C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H9F7N6O/c19-16(20,17(21,22)18(23,24)25)12-5-7-13(8-6-12)31-9-27-14(29-31)10-1-3-11(4-2-10)15(32)28-30-26/h1-9H
InChIKeyMRJPUYLQYAFXPS-UHFFFAOYSA-N
XLogP5.67
TPSA96.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.30
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,2,4-triazol-3-yl]benzoyl azide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole
CID 86633385
4-[1-(4,4,5,5,5-pentafluoropentyl)-1,2,4-triazol-3-yl]benzoyl azide
CID 126642557
3-[4-(2-azidoethenyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 150257665
3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 118614458
4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
CID 89373120
ethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine
CID 144985108
2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404204
3-(4-tert-butylphenyl)-1-(4-phenylphenyl)-1,2,4-triazole
CID 141231494
[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid
CID 87430418
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 175722591
3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404144

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,2,4-triazol-3-yl]benzoyl azide?
The IUPAC name of 4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,2,4-triazol-3-yl]benzoyl azide (CID 86675814) is 4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,2,4-triazol-3-yl]benzoyl azide.
What is the SMILES notation for 4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,2,4-triazol-3-yl]benzoyl azide?
The canonical SMILES for 4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,2,4-triazol-3-yl]benzoyl azide is [N-]=[N+]=NC(=O)c1ccc(-c2ncn(-c3ccc(C(F)(F)C(F)(F)C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,2,4-triazol-3-yl]benzoyl azide?
The InChIKey is MRJPUYLQYAFXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F7N6O/c19-16(20,17(21,22)18(23,24)25)12-5-7-13(8-6-12)31-9-27-14(29-31)10-1-3-11(4-2-10)15(32)28-30-26/h1-9H.
What are the key properties of 4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,2,4-triazol-3-yl]benzoyl azide?
4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,2,4-triazol-3-yl]benzoyl azide has a molecular weight of 458.30 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-1,2,4-triazol-3-yl]benzoyl azide is sourced from PubChem (CID 86675814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).