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

C10H9N5O3 — CID 743458

IUPAC4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc(C(=O)Nn2cnnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O3/c1-7-2-3-8(4-9(7)15(17)18)10(16)13-14-5-11-12-6-14/h2-6H,1H3,(H,13,16)
InChIKeyZISSAVKYRJUPOX-UHFFFAOYSA-N
MW247.21 g/mol
LogP0.88
Rot. Bonds3

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

4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzamide (PubChem CID 743458) has the molecular formula C10H9N5O3 and a molecular weight of 247.21 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzamide
PubChem CID743458
Molecular FormulaC10H9N5O3
Molecular Weight247.21 g/mol
Exact Mass247.07
IUPAC Name4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc(C(=O)Nn2cnnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O3/c1-7-2-3-8(4-9(7)15(17)18)10(16)13-14-5-11-12-6-14/h2-6H,1H3,(H,13,16)
InChIKeyZISSAVKYRJUPOX-UHFFFAOYSA-N
XLogP0.88
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 50.88
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'}

Analyze 4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-nitro-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 920358
3-methyl-4-nitro-N-4H-1,2,4-triazol-4-ylbenzamide
CID 761418
3,5-Dinitro-N-[1,2,4]triazol-4-yl-benzamide
CID 3122470
4-nitro-N-(1,2,4-triazol-4-yl)benzamide
CID 693932
4-chloro-2-nitro-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 743674
3-methyl-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 3301126
Benzamide, 4-amino-N-(1H-1,2,4-triazol-2-yl)-
CID 3048280
2-methyl-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 3108189
4-(dimethylaminodiazenyl)-N-(1,2,4-triazol-4-yl)benzamide
CID 12367896
3-nitro-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide
CID 13588869
2-amino-3,5-dinitro-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 3801458
4-amino-1-[2-(2-nitrophenyl)-2-oxoethyl]-1H-1,2,4-triazol-4-ium
CID 675098

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzamide (CID 743458) is 4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzamide is Cc1ccc(C(=O)Nn2cnnc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is ZISSAVKYRJUPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O3/c1-7-2-3-8(4-9(7)15(17)18)10(16)13-14-5-11-12-6-14/h2-6H,1H3,(H,13,16).
What are the key properties of 4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzamide?
4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 247.21 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 743458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).