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

C17H15N5O5 — CID 1473802

IUPACN-(3,4-dimethoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C17H15N5O5/c1-26-15-6-4-12(8-16(15)27-2)20-17(23)11-3-5-13(14(7-11)22(24)25)21-10-18-9-19-21/h3-10H,1-2H3,(H,20,23)
InChIKeyQEGOQGDYOMALHR-UHFFFAOYSA-N
MW369.34 g/mol
LogP2.44
Rot. Bonds6

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

N-(3,4-dimethoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 1473802) has the molecular formula C17H15N5O5 and a molecular weight of 369.34 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID1473802
Molecular FormulaC17H15N5O5
Molecular Weight369.34 g/mol
Exact Mass369.11
IUPAC NameN-(3,4-dimethoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C17H15N5O5/c1-26-15-6-4-12(8-16(15)27-2)20-17(23)11-3-5-13(14(7-11)22(24)25)21-10-18-9-19-21/h3-10H,1-2H3,(H,20,23)
InChIKeyQEGOQGDYOMALHR-UHFFFAOYSA-N
XLogP2.44
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3,4-dimethoxy-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
CID 131801162
N-(4-Methoxy-2-nitro-phenyl)-4-tetrazol-1-yl-benzamide
CID 3165712
N-(4-methoxyphenyl)-3-nitro-4-(1H-1,2,4-triazol-1-yl)benzamide
CID 1473812
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24979931
4-ethoxy-3-methoxy-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
CID 145953031
3-methoxy-4-propan-2-yloxy-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
CID 145955650
3-methoxy-4-propoxy-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
CID 145958691
[2-(4-Methoxy-2-nitroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 4853358
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 25161906
N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17414087
3-methoxy-4-(2-methylpropoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
CID 155558932
N-(3-methoxyphenyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 17518681

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 1473802) is N-(3,4-dimethoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is COc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is QEGOQGDYOMALHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O5/c1-26-15-6-4-12(8-16(15)27-2)20-17(23)11-3-5-13(14(7-11)22(24)25)21-10-18-9-19-21/h3-10H,1-2H3,(H,20,23).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-(3,4-dimethoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 369.34 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 1473802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).