4-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide

C9H7N5O3 — CID 4522863

IUPAC4-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(Nc1ncn[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7N5O3/c15-8(12-9-10-5-11-13-9)6-1-3-7(4-2-6)14(16)17/h1-5H,(H2,10,11,12,13,15)
InChIKeyZGALGAJAQYISLR-UHFFFAOYSA-N
MW233.19 g/mol
LogP0.97
Rot. Bonds3

About 4-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide

4-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 4522863) has the molecular formula C9H7N5O3 and a molecular weight of 233.19 g/mol. Its IUPAC name is 4-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound Name4-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID4522863
Molecular FormulaC9H7N5O3
Molecular Weight233.19 g/mol
Exact Mass233.05
IUPAC Name4-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(Nc1ncn[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7N5O3/c15-8(12-9-10-5-11-13-9)6-1-3-7(4-2-6)14(16)17/h1-5H,(H2,10,11,12,13,15)
InChIKeyZGALGAJAQYISLR-UHFFFAOYSA-N
XLogP0.97
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of 4-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide (CID 4522863) is 4-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for 4-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for 4-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide is O=C(Nc1ncn[nH]1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is ZGALGAJAQYISLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O3/c15-8(12-9-10-5-11-13-9)6-1-3-7(4-2-6)14(16)17/h1-5H,(H2,10,11,12,13,15).
What are the key properties of 4-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
4-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 233.19 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 4522863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).