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

C16H13N5O4 — CID 1473812

IUPACN-(4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H13N5O4/c1-25-13-5-3-12(4-6-13)19-16(22)11-2-7-14(15(8-11)21(23)24)20-10-17-9-18-20/h2-10H,1H3,(H,19,22)
InChIKeyQIMUYHJVJOXFTG-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.44
Rot. Bonds5

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

N-(4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 1473812) has the molecular formula C16H13N5O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID1473812
Molecular FormulaC16H13N5O4
Molecular Weight339.31 g/mol
Exact Mass339.10
IUPAC NameN-(4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H13N5O4/c1-25-13-5-3-12(4-6-13)19-16(22)11-2-7-14(15(8-11)21(23)24)20-10-17-9-18-20/h2-10H,1H3,(H,19,22)
InChIKeyQIMUYHJVJOXFTG-UHFFFAOYSA-N
XLogP2.44
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-{[4-(1H-1,2,4-triazol-1-yl)phenyl]formamido}propanamide
CID 23648339
N-(4-Methoxy-2-nitro-phenyl)-4-tetrazol-1-yl-benzamide
CID 3165712
N-(4-ethoxyphenyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
CID 747770
N-(4-Methoxy-phenyl)-3-tetrazol-1-yl-benzamide
CID 644455
N-(4-ethoxyphenyl)-3-(1H-tetrazol-1-yl)benzamide
CID 648414
N-(4-acetylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24818094
N'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 24979129
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24979931
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24981119
N'-[2-(4-ethylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 25161705
N'-[2-(4-bromophenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 25162808
4-(1H-imidazol-1-yl)-N-(2-methoxyphenyl)-3-nitrobenzenecarboxamide
CID 5177926

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 1473812) is N-(4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is COc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is QIMUYHJVJOXFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4/c1-25-13-5-3-12(4-6-13)19-16(22)11-2-7-14(15(8-11)21(23)24)20-10-17-9-18-20/h2-10H,1H3,(H,19,22).
What are the key properties of N-(4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-(4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 339.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 1473812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).