methyl 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzoate

C12H11N5O5 — CID 757563

IUPACmethyl 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C12H11N5O5/c1-22-11(19)8-4-2-3-5-9(8)14-10(18)6-16-7-13-12(15-16)17(20)21/h2-5,7H,6H2,1H3,(H,14,18)
InChIKeyJPBPUEHTGCHBIC-UHFFFAOYSA-N
MW305.25 g/mol
LogP0.61
Rot. Bonds5

About methyl 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzoate

methyl 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzoate (PubChem CID 757563) has the molecular formula C12H11N5O5 and a molecular weight of 305.25 g/mol. Its IUPAC name is methyl 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzoate
PubChem CID757563
Molecular FormulaC12H11N5O5
Molecular Weight305.25 g/mol
Exact Mass305.08
IUPAC Namemethyl 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C12H11N5O5/c1-22-11(19)8-4-2-3-5-9(8)14-10(18)6-16-7-13-12(15-16)17(20)21/h2-5,7H,6H2,1H3,(H,14,18)
InChIKeyJPBPUEHTGCHBIC-UHFFFAOYSA-N
XLogP0.61
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 methyl 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzoate (CID 757563) is methyl 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of methyl 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzoate?
The InChIKey is JPBPUEHTGCHBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O5/c1-22-11(19)8-4-2-3-5-9(8)14-10(18)6-16-7-13-12(15-16)17(20)21/h2-5,7H,6H2,1H3,(H,14,18).
What are the key properties of methyl 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzoate?
methyl 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzoate has a molecular weight of 305.25 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 757563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).