N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide

C12H11N7O4S — CID 46496939

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide
SMILESCCc1nnc(NC(=O)COn2nnc3ccc([N+](=O)[O-])cc32)s1
InChIInChI=1S/C12H11N7O4S/c1-2-11-15-16-12(24-11)13-10(20)6-23-18-9-5-7(19(21)22)3-4-8(9)14-17-18/h3-5H,2,6H2,1H3,(H,13,16,20)
InChIKeyHRPASRIXDWRQDI-UHFFFAOYSA-N
MW349.33 g/mol
LogP0.82
Rot. Bonds6

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide (PubChem CID 46496939) has the molecular formula C12H11N7O4S and a molecular weight of 349.33 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide
PubChem CID46496939
Molecular FormulaC12H11N7O4S
Molecular Weight349.33 g/mol
Exact Mass349.06
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide
SMILESCCc1nnc(NC(=O)COn2nnc3ccc([N+](=O)[O-])cc32)s1
InChIInChI=1S/C12H11N7O4S/c1-2-11-15-16-12(24-11)13-10(20)6-23-18-9-5-7(19(21)22)3-4-8(9)14-17-18/h3-5H,2,6H2,1H3,(H,13,16,20)
InChIKeyHRPASRIXDWRQDI-UHFFFAOYSA-N
XLogP0.82
TPSA137.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide
CID 3979689
N-(3,4-dichlorophenyl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide
CID 4132630
1-(4-methoxyphenyl)-2-(6-nitrobenzotriazol-1-yl)oxyethanone
CID 7272313
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406712
6-nitro-1-propan-2-yloxybenzotriazole
CID 155766313
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 896521
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 78796793
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide
CID 2552891
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 5262182
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzamide
CID 2551528
2-(3,5-dichlorophenoxy)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 78767939
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 51142621

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide (CID 46496939) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide is CCc1nnc(NC(=O)COn2nnc3ccc([N+](=O)[O-])cc32)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide?
The InChIKey is HRPASRIXDWRQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7O4S/c1-2-11-15-16-12(24-11)13-10(20)6-23-18-9-5-7(19(21)22)3-4-8(9)14-17-18/h3-5H,2,6H2,1H3,(H,13,16,20).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide has a molecular weight of 349.33 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide is sourced from PubChem (CID 46496939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).