4-(3-cyano-1,2,4-triazol-1-yl)-N-methyl-3-nitrobenzamide

C11H8N6O3 — CID 47370554

IUPAC4-(3-cyano-1,2,4-triazol-1-yl)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(-n2cnc(C#N)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N6O3/c1-13-11(18)7-2-3-8(9(4-7)17(19)20)16-6-14-10(5-12)15-16/h2-4,6H,1H3,(H,13,18)
InChIKeyCSNSKGKMIGJXSE-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.41
Rot. Bonds3

About 4-(3-cyano-1,2,4-triazol-1-yl)-N-methyl-3-nitrobenzamide

4-(3-cyano-1,2,4-triazol-1-yl)-N-methyl-3-nitrobenzamide (PubChem CID 47370554) has the molecular formula C11H8N6O3 and a molecular weight of 272.22 g/mol. Its IUPAC name is 4-(3-cyano-1,2,4-triazol-1-yl)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3-cyano-1,2,4-triazol-1-yl)-N-methyl-3-nitrobenzamide
PubChem CID47370554
Molecular FormulaC11H8N6O3
Molecular Weight272.22 g/mol
Exact Mass272.07
IUPAC Name4-(3-cyano-1,2,4-triazol-1-yl)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(-n2cnc(C#N)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N6O3/c1-13-11(18)7-2-3-8(9(4-7)17(19)20)16-6-14-10(5-12)15-16/h2-4,6H,1H3,(H,13,18)
InChIKeyCSNSKGKMIGJXSE-UHFFFAOYSA-N
XLogP0.41
TPSA126.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.41
H-Bond Donors ≤ 51
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

3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide
CID 82999507
3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-ethylbenzamide
CID 82999641
N-methyl-3-nitro-4-prop-1-ynylbenzamide
CID 57331532
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
4-[4-(cyclopropylamino)piperidin-1-yl]-N-methyl-3-nitrobenzamide
CID 133381220
4-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide
CID 51106331
4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
CID 133323339
4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide
CID 133376887
4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide
CID 133481095
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
CID 78998954
N-ethyl-4-[4-(methylcarbamoyl)-2-nitrophenyl]piperazine-1-carboxamide
CID 133367068
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-1,2,4-triazol-1-yl)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(3-cyano-1,2,4-triazol-1-yl)-N-methyl-3-nitrobenzamide (CID 47370554) is 4-(3-cyano-1,2,4-triazol-1-yl)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(3-cyano-1,2,4-triazol-1-yl)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(3-cyano-1,2,4-triazol-1-yl)-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(-n2cnc(C#N)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-cyano-1,2,4-triazol-1-yl)-N-methyl-3-nitrobenzamide?
The InChIKey is CSNSKGKMIGJXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O3/c1-13-11(18)7-2-3-8(9(4-7)17(19)20)16-6-14-10(5-12)15-16/h2-4,6H,1H3,(H,13,18).
What are the key properties of 4-(3-cyano-1,2,4-triazol-1-yl)-N-methyl-3-nitrobenzamide?
4-(3-cyano-1,2,4-triazol-1-yl)-N-methyl-3-nitrobenzamide has a molecular weight of 272.22 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-1,2,4-triazol-1-yl)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 47370554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).