4-[1-(4,4,5,5,5-pentafluoropentyl)-1,2,4-triazol-3-yl]benzoyl azide

C14H11F5N6O — CID 126642557

IUPAC4-[1-(4,4,5,5,5-pentafluoropentyl)-1,2,4-triazol-3-yl]benzoyl azide
SMILES[N-]=[N+]=NC(=O)c1ccc(-c2ncn(CCCC(F)(F)C(F)(F)F)n2)cc1
InChIInChI=1S/C14H11F5N6O/c15-13(16,14(17,18)19)6-1-7-25-8-21-11(23-25)9-2-4-10(5-3-9)12(26)22-24-20/h2-5,8H,1,6-7H2
InChIKeyFWFIPFXLSQKDAY-UHFFFAOYSA-N
MW374.27 g/mol
LogP4.37
Rot. Bonds6

About 4-[1-(4,4,5,5,5-pentafluoropentyl)-1,2,4-triazol-3-yl]benzoyl azide

4-[1-(4,4,5,5,5-pentafluoropentyl)-1,2,4-triazol-3-yl]benzoyl azide (PubChem CID 126642557) has the molecular formula C14H11F5N6O and a molecular weight of 374.27 g/mol. Its IUPAC name is 4-[1-(4,4,5,5,5-pentafluoropentyl)-1,2,4-triazol-3-yl]benzoyl azide.

Molecular Properties

Compound Name4-[1-(4,4,5,5,5-pentafluoropentyl)-1,2,4-triazol-3-yl]benzoyl azide
PubChem CID126642557
Molecular FormulaC14H11F5N6O
Molecular Weight374.27 g/mol
Exact Mass374.09
IUPAC Name4-[1-(4,4,5,5,5-pentafluoropentyl)-1,2,4-triazol-3-yl]benzoyl azide
SMILES[N-]=[N+]=NC(=O)c1ccc(-c2ncn(CCCC(F)(F)C(F)(F)F)n2)cc1
InChIInChI=1S/C14H11F5N6O/c15-13(16,14(17,18)19)6-1-7-25-8-21-11(23-25)9-2-4-10(5-3-9)12(26)22-24-20/h2-5,8H,1,6-7H2
InChIKeyFWFIPFXLSQKDAY-UHFFFAOYSA-N
XLogP4.37
TPSA96.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 54.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4,4,5,5,5-pentafluoropentyl)-1,2,4-triazol-3-yl]benzoyl azide?
The IUPAC name of 4-[1-(4,4,5,5,5-pentafluoropentyl)-1,2,4-triazol-3-yl]benzoyl azide (CID 126642557) is 4-[1-(4,4,5,5,5-pentafluoropentyl)-1,2,4-triazol-3-yl]benzoyl azide.
What is the SMILES notation for 4-[1-(4,4,5,5,5-pentafluoropentyl)-1,2,4-triazol-3-yl]benzoyl azide?
The canonical SMILES for 4-[1-(4,4,5,5,5-pentafluoropentyl)-1,2,4-triazol-3-yl]benzoyl azide is [N-]=[N+]=NC(=O)c1ccc(-c2ncn(CCCC(F)(F)C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[1-(4,4,5,5,5-pentafluoropentyl)-1,2,4-triazol-3-yl]benzoyl azide?
The InChIKey is FWFIPFXLSQKDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F5N6O/c15-13(16,14(17,18)19)6-1-7-25-8-21-11(23-25)9-2-4-10(5-3-9)12(26)22-24-20/h2-5,8H,1,6-7H2.
What are the key properties of 4-[1-(4,4,5,5,5-pentafluoropentyl)-1,2,4-triazol-3-yl]benzoyl azide?
4-[1-(4,4,5,5,5-pentafluoropentyl)-1,2,4-triazol-3-yl]benzoyl azide has a molecular weight of 374.27 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4,4,5,5,5-pentafluoropentyl)-1,2,4-triazol-3-yl]benzoyl azide is sourced from PubChem (CID 126642557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).