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

C17H15N5O3 — CID 17405245

IUPACN-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1ccc(C)c(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H15N5O3/c1-11-3-4-12(2)14(7-11)20-17(23)13-5-6-15(16(8-13)22(24)25)21-10-18-9-19-21/h3-10H,1-2H3,(H,20,23)
InChIKeyNPSWTONJWFMFPJ-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.04
Rot. Bonds4

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

N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 17405245) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID17405245
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC NameN-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1ccc(C)c(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H15N5O3/c1-11-3-4-12(2)14(7-11)20-17(23)13-5-6-15(16(8-13)22(24)25)21-10-18-9-19-21/h3-10H,1-2H3,(H,20,23)
InChIKeyNPSWTONJWFMFPJ-UHFFFAOYSA-N
XLogP3.04
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.04
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

N-(8-methylquinolin-5-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 38267885
N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26719851
N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 38506829
N-(2,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 711333
3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide
CID 17405243
4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide
CID 55375511
3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 35204205
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24982239
N-(2,5-dimethylphenyl)-3-(1,2,4-triazol-1-yl)benzamide
CID 99162356
N-(2-methyl-5-nitrophenyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 51192107
N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17414087
N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46435297

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 17405245) is N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is Cc1ccc(C)c(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is NPSWTONJWFMFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-11-3-4-12(2)14(7-11)20-17(23)13-5-6-15(16(8-13)22(24)25)21-10-18-9-19-21/h3-10H,1-2H3,(H,20,23).
What are the key properties of N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 337.34 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 17405245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).