2-(4-nitrotriazol-2-yl)benzamide

C9H7N5O3 — CID 175803473

IUPAC2-(4-nitrotriazol-2-yl)benzamide
SMILESNC(=O)c1ccccc1-n1ncc([N+](=O)[O-])n1
InChIInChI=1S/C9H7N5O3/c10-9(15)6-3-1-2-4-7(6)13-11-5-8(12-13)14(16)17/h1-5H,(H2,10,15)
InChIKeyJFQDQQCJUOPINY-UHFFFAOYSA-N
MW233.19 g/mol
LogP0.27
Rot. Bonds3

About 2-(4-nitrotriazol-2-yl)benzamide

2-(4-nitrotriazol-2-yl)benzamide (PubChem CID 175803473) has the molecular formula C9H7N5O3 and a molecular weight of 233.19 g/mol. Its IUPAC name is 2-(4-nitrotriazol-2-yl)benzamide.

Molecular Properties

Compound Name2-(4-nitrotriazol-2-yl)benzamide
PubChem CID175803473
Molecular FormulaC9H7N5O3
Molecular Weight233.19 g/mol
Exact Mass233.05
IUPAC Name2-(4-nitrotriazol-2-yl)benzamide
SMILESNC(=O)c1ccccc1-n1ncc([N+](=O)[O-])n1
InChIInChI=1S/C9H7N5O3/c10-9(15)6-3-1-2-4-7(6)13-11-5-8(12-13)14(16)17/h1-5H,(H2,10,15)
InChIKeyJFQDQQCJUOPINY-UHFFFAOYSA-N
XLogP0.27
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 2-(4-nitrotriazol-2-yl)benzoate
CID 175107569
2-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide
CID 154147685
sodium;2-nitrobenzamide;chloride;hydrochloride
CID 67948148
3-(4-carbamoylpyrazol-1-yl)-2-nitrobenzoic acid
CID 115540953
3-methyl-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 91675755
1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxamide
CID 64782731
benzene-1,2-dicarboxamide;hydrazine
CID 158131121
CID 67588186
CID 67588186
1-(2-nitrophenyl)imidazole-4-carboxamide
CID 97178913
carbamic acid;nitrobenzene
CID 66874578
nitrobenzene;urea
CID 22364416
2-[1-(2-methylphenyl)pyrazol-3-yl]benzamide
CID 175734660

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrotriazol-2-yl)benzamide?
The IUPAC name of 2-(4-nitrotriazol-2-yl)benzamide (CID 175803473) is 2-(4-nitrotriazol-2-yl)benzamide.
What is the SMILES notation for 2-(4-nitrotriazol-2-yl)benzamide?
The canonical SMILES for 2-(4-nitrotriazol-2-yl)benzamide is NC(=O)c1ccccc1-n1ncc([N+](=O)[O-])n1.
What is the InChIKey of 2-(4-nitrotriazol-2-yl)benzamide?
The InChIKey is JFQDQQCJUOPINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O3/c10-9(15)6-3-1-2-4-7(6)13-11-5-8(12-13)14(16)17/h1-5H,(H2,10,15).
What are the key properties of 2-(4-nitrotriazol-2-yl)benzamide?
2-(4-nitrotriazol-2-yl)benzamide has a molecular weight of 233.19 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrotriazol-2-yl)benzamide is sourced from PubChem (CID 175803473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).