3,4-difluoro-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide

C17H9F2N5O3S — CID 108808676

IUPAC3,4-difluoro-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
SMILESO=C(Nc1nc2scc(-c3ccc([N+](=O)[O-])cc3)n2n1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H9F2N5O3S/c18-12-6-3-10(7-13(12)19)15(25)20-16-21-17-23(22-16)14(8-28-17)9-1-4-11(5-2-9)24(26)27/h1-8H,(H,20,22,25)
InChIKeyULASURDBFQAUAW-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.90
Rot. Bonds4

About 3,4-difluoro-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide

3,4-difluoro-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide (PubChem CID 108808676) has the molecular formula C17H9F2N5O3S and a molecular weight of 401.35 g/mol. Its IUPAC name is 3,4-difluoro-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
PubChem CID108808676
Molecular FormulaC17H9F2N5O3S
Molecular Weight401.35 g/mol
Exact Mass401.04
IUPAC Name3,4-difluoro-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
SMILESO=C(Nc1nc2scc(-c3ccc([N+](=O)[O-])cc3)n2n1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H9F2N5O3S/c18-12-6-3-10(7-13(12)19)15(25)20-16-21-17-23(22-16)14(8-28-17)9-1-4-11(5-2-9)24(26)27/h1-8H,(H,20,22,25)
InChIKeyULASURDBFQAUAW-UHFFFAOYSA-N
XLogP3.90
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
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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Related Compounds

3-cyano-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108808710
4-(4-methylphenyl)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxobutanamide
CID 108807666
4-(3,4-dimethylphenyl)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxobutanamide
CID 108808026
4-phenyl-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
CID 108751770
N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide
CID 108807375
3-(4-chlorophenoxy)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108802969
4-methyl-3,5-dinitro-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
CID 108727829
3-bromo-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108752211
methyl 3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate
CID 108728393
2-chloro-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-nitrobenzamide
CID 108728603
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108729120
4-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide
CID 108729137

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide?
The IUPAC name of 3,4-difluoro-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide (CID 108808676) is 3,4-difluoro-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide is O=C(Nc1nc2scc(-c3ccc([N+](=O)[O-])cc3)n2n1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide?
The InChIKey is ULASURDBFQAUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F2N5O3S/c18-12-6-3-10(7-13(12)19)15(25)20-16-21-17-23(22-16)14(8-28-17)9-1-4-11(5-2-9)24(26)27/h1-8H,(H,20,22,25).
What are the key properties of 3,4-difluoro-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide?
3,4-difluoro-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide has a molecular weight of 401.35 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide is sourced from PubChem (CID 108808676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).