4-ethoxy-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-nitrobenzamide

C19H16N6O4S — CID 17313811

IUPAC4-ethoxy-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccccc2-c2nn3c(C)nnc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16N6O4S/c1-3-29-16-9-8-12(10-15(16)25(27)28)17(26)20-14-7-5-4-6-13(14)18-23-24-11(2)21-22-19(24)30-18/h4-10H,3H2,1-2H3,(H,20,26)
InChIKeyNSFLJVMRHWVCST-UHFFFAOYSA-N
MW424.44 g/mol
LogP3.72
Rot. Bonds6

About 4-ethoxy-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-nitrobenzamide

4-ethoxy-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-nitrobenzamide (PubChem CID 17313811) has the molecular formula C19H16N6O4S and a molecular weight of 424.44 g/mol. Its IUPAC name is 4-ethoxy-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-nitrobenzamide
PubChem CID17313811
Molecular FormulaC19H16N6O4S
Molecular Weight424.44 g/mol
Exact Mass424.10
IUPAC Name4-ethoxy-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccccc2-c2nn3c(C)nnc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16N6O4S/c1-3-29-16-9-8-12(10-15(16)25(27)28)17(26)20-14-7-5-4-6-13(14)18-23-24-11(2)21-22-19(24)30-18/h4-10H,3H2,1-2H3,(H,20,26)
InChIKeyNSFLJVMRHWVCST-UHFFFAOYSA-N
XLogP3.72
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.72
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-methoxy-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 17112175
N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide
CID 6490684
N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 2988650
N-(2-ethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 711588
N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide
CID 9391634
3-chloro-4-ethoxy-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 4260752
N-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide
CID 51112941
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide
CID 17176883
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
4-ethoxy-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 1017646
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(2-nitrophenoxy)acetamide
CID 3452050
2-(2-chlorophenoxy)-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 17274222

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-nitrobenzamide (CID 17313811) is 4-ethoxy-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2ccccc2-c2nn3c(C)nnc3s2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-nitrobenzamide?
The InChIKey is NSFLJVMRHWVCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O4S/c1-3-29-16-9-8-12(10-15(16)25(27)28)17(26)20-14-7-5-4-6-13(14)18-23-24-11(2)21-22-19(24)30-18/h4-10H,3H2,1-2H3,(H,20,26).
What are the key properties of 4-ethoxy-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-nitrobenzamide?
4-ethoxy-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-nitrobenzamide has a molecular weight of 424.44 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 17313811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).