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

C9H7N5O3 — CID 3807378

IUPAC3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(Nc1ncn[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H7N5O3/c15-8(12-9-10-5-11-13-9)6-2-1-3-7(4-6)14(16)17/h1-5H,(H2,10,11,12,13,15)
InChIKeyXEWAORAPEICFSM-UHFFFAOYSA-N
MW233.19 g/mol
LogP0.97
Rot. Bonds3

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

3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 3807378) has the molecular formula C9H7N5O3 and a molecular weight of 233.19 g/mol. Its IUPAC name is 3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID3807378
Molecular FormulaC9H7N5O3
Molecular Weight233.19 g/mol
Exact Mass233.05
IUPAC Name3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(Nc1ncn[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H7N5O3/c15-8(12-9-10-5-11-13-9)6-2-1-3-7(4-6)14(16)17/h1-5H,(H2,10,11,12,13,15)
InChIKeyXEWAORAPEICFSM-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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Related Compounds

4-[(3-nitrophenyl)sulfonylamino]-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 3662701
2-bromo-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 55153172
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
4-anilino-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 30865592
N-(2,6-dichlorophenyl)-3-nitrobenzamide
CID 784701
3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 76848987
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
3-nitro-N-[4-(1H-pyrazol-5-yl)phenyl]benzamide
CID 38779436
4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride
CID 13315406
N-(1H-indazol-5-yl)-3-nitrobenzamide
CID 17163936
3-nitro-N-[3-[(3-nitrobenzoyl)amino]naphthalen-2-yl]benzamide
CID 4301788
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of 3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide (CID 3807378) is 3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for 3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for 3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide is O=C(Nc1ncn[nH]1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is XEWAORAPEICFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O3/c15-8(12-9-10-5-11-13-9)6-2-1-3-7(4-6)14(16)17/h1-5H,(H2,10,11,12,13,15).
What are the key properties of 3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
3-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 3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 3807378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).