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

C10H9N5O4 — CID 718012

IUPAC4-methoxy-3-nitro-N-(1,2,4-triazol-4-yl)benzamide
SMILESCOc1ccc(C(=O)Nn2cnnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O4/c1-19-9-3-2-7(4-8(9)15(17)18)10(16)13-14-5-11-12-6-14/h2-6H,1H3,(H,13,16)
InChIKeyDRHORLSKMXAQKG-UHFFFAOYSA-N
MW263.21 g/mol
LogP0.58
Rot. Bonds4

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

4-methoxy-3-nitro-N-(1,2,4-triazol-4-yl)benzamide (PubChem CID 718012) has the molecular formula C10H9N5O4 and a molecular weight of 263.21 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-(1,2,4-triazol-4-yl)benzamide
PubChem CID718012
Molecular FormulaC10H9N5O4
Molecular Weight263.21 g/mol
Exact Mass263.07
IUPAC Name4-methoxy-3-nitro-N-(1,2,4-triazol-4-yl)benzamide
SMILESCOc1ccc(C(=O)Nn2cnnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O4/c1-19-9-3-2-7(4-8(9)15(17)18)10(16)13-14-5-11-12-6-14/h2-6H,1H3,(H,13,16)
InChIKeyDRHORLSKMXAQKG-UHFFFAOYSA-N
XLogP0.58
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 50.58
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 4-methoxy-3-nitro-N-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 4-methoxy-3-nitro-N-(1,2,4-triazol-4-yl)benzamide (CID 718012) is 4-methoxy-3-nitro-N-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 4-methoxy-3-nitro-N-(1,2,4-triazol-4-yl)benzamide is COc1ccc(C(=O)Nn2cnnc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is DRHORLSKMXAQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O4/c1-19-9-3-2-7(4-8(9)15(17)18)10(16)13-14-5-11-12-6-14/h2-6H,1H3,(H,13,16).
What are the key properties of 4-methoxy-3-nitro-N-(1,2,4-triazol-4-yl)benzamide?
4-methoxy-3-nitro-N-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 263.21 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 718012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).