3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C24H18FN5O2S — CID 127025151

IUPAC3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2
InChIInChI=1S/C24H18FN5O2S/c1-15(18-9-12-20(21(25)13-18)16-5-3-2-4-6-16)23-26-27-24-29(23)28-22(14-33-24)17-7-10-19(11-8-17)30(31)32/h2-13,15H,14H2,1H3
InChIKeyFXMVIIWLYDEFQV-UHFFFAOYSA-N
MW459.51 g/mol
LogP5.50
Rot. Bonds5

About 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127025151) has the molecular formula C24H18FN5O2S and a molecular weight of 459.51 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID127025151
Molecular FormulaC24H18FN5O2S
Molecular Weight459.51 g/mol
Exact Mass459.12
IUPAC Name3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2
InChIInChI=1S/C24H18FN5O2S/c1-15(18-9-12-20(21(25)13-18)16-5-3-2-4-6-16)23-26-27-24-29(23)28-22(14-33-24)17-7-10-19(11-8-17)30(31)32/h2-13,15H,14H2,1H3
InChIKeyFXMVIIWLYDEFQV-UHFFFAOYSA-N
XLogP5.50
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127025151) is 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC(c1ccc(-c2ccccc2)c(F)c1)c1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2.
What is the InChIKey of 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is FXMVIIWLYDEFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O2S/c1-15(18-9-12-20(21(25)13-18)16-5-3-2-4-6-16)23-26-27-24-29(23)28-22(14-33-24)17-7-10-19(11-8-17)30(31)32/h2-13,15H,14H2,1H3.
What are the key properties of 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 459.51 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 127025151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).