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

C16H13N5O4 — CID 1473803

IUPACN-(2-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13N5O4/c1-25-15-5-3-2-4-12(15)19-16(22)11-6-7-13(14(8-11)21(23)24)20-10-17-9-18-20/h2-10H,1H3,(H,19,22)
InChIKeySYWCWDUVFIYDGU-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.44
Rot. Bonds5

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

N-(2-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 1473803) has the molecular formula C16H13N5O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID1473803
Molecular FormulaC16H13N5O4
Molecular Weight339.31 g/mol
Exact Mass339.10
IUPAC NameN-(2-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13N5O4/c1-25-15-5-3-2-4-12(15)19-16(22)11-6-7-13(14(8-11)21(23)24)20-10-17-9-18-20/h2-10H,1H3,(H,19,22)
InChIKeySYWCWDUVFIYDGU-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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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(2-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 1473803) is N-(2-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(2-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(2-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is COc1ccccc1NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is SYWCWDUVFIYDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4/c1-25-15-5-3-2-4-12(15)19-16(22)11-6-7-13(14(8-11)21(23)24)20-10-17-9-18-20/h2-10H,1H3,(H,19,22).
What are the key properties of N-(2-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-(2-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-(2-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 1473803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).