2-(3-azidopropyl)-5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazole

C17H15F2N5S — CID 86604831

IUPAC2-(3-azidopropyl)-5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazole
SMILES[N-]=[N+]=NCCCC1(c2ccccc2)NN=C(c2cc(F)ccc2F)S1
InChIInChI=1S/C17H15F2N5S/c18-13-7-8-15(19)14(11-13)16-22-23-17(25-16,9-4-10-21-24-20)12-5-2-1-3-6-12/h1-3,5-8,11,23H,4,9-10H2
InChIKeyVZMMECUJECPWTK-UHFFFAOYSA-N
MW359.41 g/mol
LogP4.91
Rot. Bonds6

About 2-(3-azidopropyl)-5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazole

2-(3-azidopropyl)-5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazole (PubChem CID 86604831) has the molecular formula C17H15F2N5S and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-(3-azidopropyl)-5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-azidopropyl)-5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazole
PubChem CID86604831
Molecular FormulaC17H15F2N5S
Molecular Weight359.41 g/mol
Exact Mass359.10
IUPAC Name2-(3-azidopropyl)-5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazole
SMILES[N-]=[N+]=NCCCC1(c2ccccc2)NN=C(c2cc(F)ccc2F)S1
InChIInChI=1S/C17H15F2N5S/c18-13-7-8-15(19)14(11-13)16-22-23-17(25-16,9-4-10-21-24-20)12-5-2-1-3-6-12/h1-3,5-8,11,23H,4,9-10H2
InChIKeyVZMMECUJECPWTK-UHFFFAOYSA-N
XLogP4.91
TPSA73.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropyl)-5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazole?
The IUPAC name of 2-(3-azidopropyl)-5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazole (CID 86604831) is 2-(3-azidopropyl)-5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-azidopropyl)-5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-azidopropyl)-5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazole is [N-]=[N+]=NCCCC1(c2ccccc2)NN=C(c2cc(F)ccc2F)S1.
What is the InChIKey of 2-(3-azidopropyl)-5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazole?
The InChIKey is VZMMECUJECPWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5S/c18-13-7-8-15(19)14(11-13)16-22-23-17(25-16,9-4-10-21-24-20)12-5-2-1-3-6-12/h1-3,5-8,11,23H,4,9-10H2.
What are the key properties of 2-(3-azidopropyl)-5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazole?
2-(3-azidopropyl)-5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazole has a molecular weight of 359.41 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropyl)-5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazole is sourced from PubChem (CID 86604831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).