4-methyl-3,5-dinitro-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide

C18H12N6O5S — CID 108727829

IUPAC4-methyl-3,5-dinitro-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)Nc2nc3scc(-c4ccccc4)n3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H12N6O5S/c1-10-13(23(26)27)7-12(8-14(10)24(28)29)16(25)19-17-20-18-22(21-17)15(9-30-18)11-5-3-2-4-6-11/h2-9H,1H3,(H,19,21,25)
InChIKeyVIXKFDHOCVTQML-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.83
Rot. Bonds5

About 4-methyl-3,5-dinitro-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide

4-methyl-3,5-dinitro-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide (PubChem CID 108727829) has the molecular formula C18H12N6O5S and a molecular weight of 424.40 g/mol. Its IUPAC name is 4-methyl-3,5-dinitro-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide.

Molecular Properties

Compound Name4-methyl-3,5-dinitro-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
PubChem CID108727829
Molecular FormulaC18H12N6O5S
Molecular Weight424.40 g/mol
Exact Mass424.06
IUPAC Name4-methyl-3,5-dinitro-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)Nc2nc3scc(-c4ccccc4)n3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H12N6O5S/c1-10-13(23(26)27)7-12(8-14(10)24(28)29)16(25)19-17-20-18-22(21-17)15(9-30-18)11-5-3-2-4-6-11/h2-9H,1H3,(H,19,21,25)
InChIKeyVIXKFDHOCVTQML-UHFFFAOYSA-N
XLogP3.83
TPSA145.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-phenyl-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
CID 108751770
N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-3,5-bis(trifluoromethyl)benzamide
CID 108751894
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methyl-3-nitrobenzamide
CID 108729127
3-phenoxy-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
CID 108727778
N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methyl-4-nitrobenzamide
CID 108728149
4-chloro-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzamide
CID 108728711
3,4-difluoro-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108808676
3-cyano-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108808710
3-methyl-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-1-benzofuran-2-carboxamide
CID 108811403
N-methyl-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
CID 116829136
3-acetamido-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108752032
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methylbenzamide
CID 108729163

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,5-dinitro-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide?
The IUPAC name of 4-methyl-3,5-dinitro-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide (CID 108727829) is 4-methyl-3,5-dinitro-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide.
What is the SMILES notation for 4-methyl-3,5-dinitro-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide?
The canonical SMILES for 4-methyl-3,5-dinitro-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide is Cc1c([N+](=O)[O-])cc(C(=O)Nc2nc3scc(-c4ccccc4)n3n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3,5-dinitro-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide?
The InChIKey is VIXKFDHOCVTQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O5S/c1-10-13(23(26)27)7-12(8-14(10)24(28)29)16(25)19-17-20-18-22(21-17)15(9-30-18)11-5-3-2-4-6-11/h2-9H,1H3,(H,19,21,25).
What are the key properties of 4-methyl-3,5-dinitro-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide?
4-methyl-3,5-dinitro-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide has a molecular weight of 424.40 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,5-dinitro-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide is sourced from PubChem (CID 108727829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).