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

C18H14N6O4S — CID 3452050

IUPACN-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(2-nitrophenoxy)acetamide
SMILESCc1nnc2sc(-c3ccc(NC(=O)COc4ccccc4[N+](=O)[O-])cc3)nn12
InChIInChI=1S/C18H14N6O4S/c1-11-20-21-18-23(11)22-17(29-18)12-6-8-13(9-7-12)19-16(25)10-28-15-5-3-2-4-14(15)24(26)27/h2-9H,10H2,1H3,(H,19,25)
InChIKeyZDDAUHJYVDEIKL-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.09
Rot. Bonds6

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

N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(2-nitrophenoxy)acetamide (PubChem CID 3452050) has the molecular formula C18H14N6O4S and a molecular weight of 410.42 g/mol. Its IUPAC name is N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(2-nitrophenoxy)acetamide
PubChem CID3452050
Molecular FormulaC18H14N6O4S
Molecular Weight410.42 g/mol
Exact Mass410.08
IUPAC NameN-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(2-nitrophenoxy)acetamide
SMILESCc1nnc2sc(-c3ccc(NC(=O)COc4ccccc4[N+](=O)[O-])cc3)nn12
InChIInChI=1S/C18H14N6O4S/c1-11-20-21-18-23(11)22-17(29-18)12-6-8-13(9-7-12)19-16(25)10-28-15-5-3-2-4-14(15)24(26)27/h2-9H,10H2,1H3,(H,19,25)
InChIKeyZDDAUHJYVDEIKL-UHFFFAOYSA-N
XLogP3.09
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.09
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

N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-phenylacetamide
CID 953912
2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 3939368
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 2953584
N-[4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204887
2-(2,3-dimethylphenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 4013795
N-(4-acetylphenyl)-2-(2-nitrophenoxy)acetamide
CID 717260
N-(4-ethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 717206
ethyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717216
N-(4-imidazol-1-ylphenyl)-2-(2-nitrophenoxy)acetamide
CID 37239311
N-(3,4-dimethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 2500616
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 4848684
N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-nitrobenzamide
CID 3307007

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(2-nitrophenoxy)acetamide (CID 3452050) is N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(2-nitrophenoxy)acetamide is Cc1nnc2sc(-c3ccc(NC(=O)COc4ccccc4[N+](=O)[O-])cc3)nn12.
What is the InChIKey of N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is ZDDAUHJYVDEIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O4S/c1-11-20-21-18-23(11)22-17(29-18)12-6-8-13(9-7-12)19-16(25)10-28-15-5-3-2-4-14(15)24(26)27/h2-9H,10H2,1H3,(H,19,25).
What are the key properties of N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(2-nitrophenoxy)acetamide?
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 410.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 3452050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).