3,5-dinitro-N-[2-(2H-triazol-4-yl)ethyl]benzamide

C11H10N6O5 — CID 88839893

IUPAC3,5-dinitro-N-[2-(2H-triazol-4-yl)ethyl]benzamide
SMILESO=C(NCCc1cn[nH]n1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H10N6O5/c18-11(12-2-1-8-6-13-15-14-8)7-3-9(16(19)20)5-10(4-7)17(21)22/h3-6H,1-2H2,(H,12,18)(H,13,14,15)
InChIKeySQNNYIPHYSEMES-UHFFFAOYSA-N
MW306.24 g/mol
LogP0.59
Rot. Bonds6

About 3,5-dinitro-N-[2-(2H-triazol-4-yl)ethyl]benzamide

3,5-dinitro-N-[2-(2H-triazol-4-yl)ethyl]benzamide (PubChem CID 88839893) has the molecular formula C11H10N6O5 and a molecular weight of 306.24 g/mol. Its IUPAC name is 3,5-dinitro-N-[2-(2H-triazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[2-(2H-triazol-4-yl)ethyl]benzamide
PubChem CID88839893
Molecular FormulaC11H10N6O5
Molecular Weight306.24 g/mol
Exact Mass306.07
IUPAC Name3,5-dinitro-N-[2-(2H-triazol-4-yl)ethyl]benzamide
SMILESO=C(NCCc1cn[nH]n1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H10N6O5/c18-11(12-2-1-8-6-13-15-14-8)7-3-9(16(19)20)5-10(4-7)17(21)22/h3-6H,1-2H2,(H,12,18)(H,13,14,15)
InChIKeySQNNYIPHYSEMES-UHFFFAOYSA-N
XLogP0.59
TPSA156.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dinitrobenzamide
CID 92659476
3-methyl-N-[2-(methylamino)ethyl]-5-nitrobenzamide
CID 112701278
1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide
CID 90429043
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide
CID 88840720
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide
CID 7216589

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[2-(2H-triazol-4-yl)ethyl]benzamide?
The IUPAC name of 3,5-dinitro-N-[2-(2H-triazol-4-yl)ethyl]benzamide (CID 88839893) is 3,5-dinitro-N-[2-(2H-triazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[2-(2H-triazol-4-yl)ethyl]benzamide?
The canonical SMILES for 3,5-dinitro-N-[2-(2H-triazol-4-yl)ethyl]benzamide is O=C(NCCc1cn[nH]n1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-[2-(2H-triazol-4-yl)ethyl]benzamide?
The InChIKey is SQNNYIPHYSEMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O5/c18-11(12-2-1-8-6-13-15-14-8)7-3-9(16(19)20)5-10(4-7)17(21)22/h3-6H,1-2H2,(H,12,18)(H,13,14,15).
What are the key properties of 3,5-dinitro-N-[2-(2H-triazol-4-yl)ethyl]benzamide?
3,5-dinitro-N-[2-(2H-triazol-4-yl)ethyl]benzamide has a molecular weight of 306.24 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[2-(2H-triazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 88839893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).