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

C18H10N6O3S — CID 108808710

IUPAC3-cyano-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
SMILESN#Cc1cccc(C(=O)Nc2nc3scc(-c4ccc([N+](=O)[O-])cc4)n3n2)c1
InChIInChI=1S/C18H10N6O3S/c19-9-11-2-1-3-13(8-11)16(25)20-17-21-18-23(22-17)15(10-28-18)12-4-6-14(7-5-12)24(26)27/h1-8,10H,(H,20,22,25)
InChIKeyQKMLGFPVKKGUSQ-UHFFFAOYSA-N
MW390.38 g/mol
LogP3.49
Rot. Bonds4

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

3-cyano-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide (PubChem CID 108808710) has the molecular formula C18H10N6O3S and a molecular weight of 390.38 g/mol. Its IUPAC name is 3-cyano-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
PubChem CID108808710
Molecular FormulaC18H10N6O3S
Molecular Weight390.38 g/mol
Exact Mass390.05
IUPAC Name3-cyano-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
SMILESN#Cc1cccc(C(=O)Nc2nc3scc(-c4ccc([N+](=O)[O-])cc4)n3n2)c1
InChIInChI=1S/C18H10N6O3S/c19-9-11-2-1-3-13(8-11)16(25)20-17-21-18-23(22-17)15(10-28-18)12-4-6-14(7-5-12)24(26)27/h1-8,10H,(H,20,22,25)
InChIKeyQKMLGFPVKKGUSQ-UHFFFAOYSA-N
XLogP3.49
TPSA126.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3,4-difluoro-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108808676
N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide
CID 108807375
3-phenoxy-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
CID 108727778
4-methyl-3,5-dinitro-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
CID 108727829
3-acetamido-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108752032
3-bromo-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108752211
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methylbenzamide
CID 108729163
2-(4-nitrophenoxy)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide
CID 108727914
3-(4-chlorophenoxy)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108802969
methyl 3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate
CID 108728393
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108729120
4-(3,4-dimethylphenyl)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxobutanamide
CID 108808026

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide?
The IUPAC name of 3-cyano-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide (CID 108808710) is 3-cyano-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide?
The canonical SMILES for 3-cyano-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide is N#Cc1cccc(C(=O)Nc2nc3scc(-c4ccc([N+](=O)[O-])cc4)n3n2)c1.
What is the InChIKey of 3-cyano-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide?
The InChIKey is QKMLGFPVKKGUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N6O3S/c19-9-11-2-1-3-13(8-11)16(25)20-17-21-18-23(22-17)15(10-28-18)12-4-6-14(7-5-12)24(26)27/h1-8,10H,(H,20,22,25).
What are the key properties of 3-cyano-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide?
3-cyano-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide has a molecular weight of 390.38 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide is sourced from PubChem (CID 108808710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).