N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-3-nitrobenzamide

C17H15N5O4 — CID 55646360

IUPACN-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-3-nitrobenzamide
SMILESCOc1ccccc1-c1nc(NC(=O)c2cccc([N+](=O)[O-])c2C)n[nH]1
InChIInChI=1S/C17H15N5O4/c1-10-11(7-5-8-13(10)22(24)25)16(23)19-17-18-15(20-21-17)12-6-3-4-9-14(12)26-2/h3-9H,1-2H3,(H2,18,19,20,21,23)
InChIKeyCUUGEBIRXHJWSX-UHFFFAOYSA-N
MW353.34 g/mol
LogP2.95
Rot. Bonds5

About N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-3-nitrobenzamide

N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-3-nitrobenzamide (PubChem CID 55646360) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-3-nitrobenzamide
PubChem CID55646360
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC NameN-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-3-nitrobenzamide
SMILESCOc1ccccc1-c1nc(NC(=O)c2cccc([N+](=O)[O-])c2C)n[nH]1
InChIInChI=1S/C17H15N5O4/c1-10-11(7-5-8-13(10)22(24)25)16(23)19-17-18-15(20-21-17)12-6-3-4-9-14(12)26-2/h3-9H,1-2H3,(H2,18,19,20,21,23)
InChIKeyCUUGEBIRXHJWSX-UHFFFAOYSA-N
XLogP2.95
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.95
H-Bond Donors ≤ 52
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-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 19219294
5-chloro-2-fluoro-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 86980358
5-(4-chlorophenyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-1H-pyrazole-4-carboxamide
CID 56508879
N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 55851335
N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-phenylquinoline-4-carboxamide
CID 55646004
7-chloro-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 55850180
2-(2,6-dimethylphenoxy)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 55646062
1-(2-methoxyphenyl)-2-methyl-3-nitrobenzene
CID 10868487
5-(difluoromethyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 166357435
1-(4-fluorophenyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(3-methylphenyl)pyrazole-4-carboxamide
CID 56510446
4-(difluoromethoxy)-3-methoxy-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 55646276
N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide
CID 108728735

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-3-nitrobenzamide (CID 55646360) is N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-3-nitrobenzamide is COc1ccccc1-c1nc(NC(=O)c2cccc([N+](=O)[O-])c2C)n[nH]1.
What is the InChIKey of N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-3-nitrobenzamide?
The InChIKey is CUUGEBIRXHJWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4/c1-10-11(7-5-8-13(10)22(24)25)16(23)19-17-18-15(20-21-17)12-6-3-4-9-14(12)26-2/h3-9H,1-2H3,(H2,18,19,20,21,23).
What are the key properties of N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-3-nitrobenzamide?
N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-3-nitrobenzamide has a molecular weight of 353.34 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 55646360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).