4-methoxy-N-[2-nitro-5-(2H-triazol-4-yl)phenyl]benzamide

C16H13N5O4 — CID 59736952

IUPAC4-methoxy-N-[2-nitro-5-(2H-triazol-4-yl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cc(-c3cn[nH]n3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H13N5O4/c1-25-12-5-2-10(3-6-12)16(22)18-13-8-11(14-9-17-20-19-14)4-7-15(13)21(23)24/h2-9H,1H3,(H,18,22)(H,17,19,20)
InChIKeyGHZCHAUIMRCCRK-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.64
Rot. Bonds5

About 4-methoxy-N-[2-nitro-5-(2H-triazol-4-yl)phenyl]benzamide

4-methoxy-N-[2-nitro-5-(2H-triazol-4-yl)phenyl]benzamide (PubChem CID 59736952) has the molecular formula C16H13N5O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is 4-methoxy-N-[2-nitro-5-(2H-triazol-4-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-nitro-5-(2H-triazol-4-yl)phenyl]benzamide
PubChem CID59736952
Molecular FormulaC16H13N5O4
Molecular Weight339.31 g/mol
Exact Mass339.10
IUPAC Name4-methoxy-N-[2-nitro-5-(2H-triazol-4-yl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cc(-c3cn[nH]n3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H13N5O4/c1-25-12-5-2-10(3-6-12)16(22)18-13-8-11(14-9-17-20-19-14)4-7-15(13)21(23)24/h2-9H,1H3,(H,18,22)(H,17,19,20)
InChIKeyGHZCHAUIMRCCRK-UHFFFAOYSA-N
XLogP2.64
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.64
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

ethane;methyl 4-[3-[(4-methoxybenzoyl)amino]-4-nitrophenyl]benzoate
CID 143026535
N-[5-(5-formylthiophen-2-yl)-2-nitrophenyl]-4-methoxybenzamide
CID 59737228
4-methoxy-N-(2-nitro-4-propoxyphenyl)benzamide
CID 110492988
N-[3-[(3,5-dimethoxybenzoyl)amino]-4-nitrophenyl]-3,5-dimethoxybenzamide
CID 3276898
4-bromo-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2828426
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide
CID 8747800
4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 8747992
4-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 871212
4-methyl-N-(2-methyl-5-quinoxalin-2-ylphenyl)-3-nitrobenzamide
CID 2990029
2-cyano-N-(5-methoxy-2-nitrophenyl)acetamide
CID 168520140
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-4-nitrobenzamide
CID 122262490
N-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 163363703

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-nitro-5-(2H-triazol-4-yl)phenyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-nitro-5-(2H-triazol-4-yl)phenyl]benzamide (CID 59736952) is 4-methoxy-N-[2-nitro-5-(2H-triazol-4-yl)phenyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-nitro-5-(2H-triazol-4-yl)phenyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-nitro-5-(2H-triazol-4-yl)phenyl]benzamide is COc1ccc(C(=O)Nc2cc(-c3cn[nH]n3)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-methoxy-N-[2-nitro-5-(2H-triazol-4-yl)phenyl]benzamide?
The InChIKey is GHZCHAUIMRCCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4/c1-25-12-5-2-10(3-6-12)16(22)18-13-8-11(14-9-17-20-19-14)4-7-15(13)21(23)24/h2-9H,1H3,(H,18,22)(H,17,19,20).
What are the key properties of 4-methoxy-N-[2-nitro-5-(2H-triazol-4-yl)phenyl]benzamide?
4-methoxy-N-[2-nitro-5-(2H-triazol-4-yl)phenyl]benzamide has a molecular weight of 339.31 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-nitro-5-(2H-triazol-4-yl)phenyl]benzamide is sourced from PubChem (CID 59736952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).