N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C13H11N7O3S — CID 78803465

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCc1nnc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H11N7O3S/c1-2-11-17-18-13(24-11)16-12(21)8-3-4-9(10(5-8)20(22)23)19-7-14-6-15-19/h3-7H,2H2,1H3,(H,16,18,21)
InChIKeyQWAACAJIOSJEHC-UHFFFAOYSA-N
MW345.34 g/mol
LogP1.84
Rot. Bonds5

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 78803465) has the molecular formula C13H11N7O3S and a molecular weight of 345.34 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID78803465
Molecular FormulaC13H11N7O3S
Molecular Weight345.34 g/mol
Exact Mass345.06
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCc1nnc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H11N7O3S/c1-2-11-17-18-13(24-11)16-12(21)8-3-4-9(10(5-8)20(22)23)19-7-14-6-15-19/h3-7H,2H2,1H3,(H,16,18,21)
InChIKeyQWAACAJIOSJEHC-UHFFFAOYSA-N
XLogP1.84
TPSA128.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 51.84
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'}

Analyze N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7551438
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 708650
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7551443
N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17405245
N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26719851
3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide
CID 17405243
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26975988
3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
CID 26209848
methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate
CID 55965177
3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 35204205
3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 32986805
4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
CID 26881272

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 78803465) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is CCc1nnc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is QWAACAJIOSJEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N7O3S/c1-2-11-17-18-13(24-11)16-12(21)8-3-4-9(10(5-8)20(22)23)19-7-14-6-15-19/h3-7H,2H2,1H3,(H,16,18,21).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 345.34 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 78803465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).