ethyl 4-[(3-nitro-1,2,4-triazol-1-yl)methylamino]benzoate

C12H13N5O4 — CID 680873

IUPACethyl 4-[(3-nitro-1,2,4-triazol-1-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCn2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C12H13N5O4/c1-2-21-11(18)9-3-5-10(6-4-9)13-7-16-8-14-12(15-16)17(19)20/h3-6,8,13H,2,7H2,1H3
InChIKeyWLHWAROPPKVONV-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.43
Rot. Bonds6

About ethyl 4-[(3-nitro-1,2,4-triazol-1-yl)methylamino]benzoate

ethyl 4-[(3-nitro-1,2,4-triazol-1-yl)methylamino]benzoate (PubChem CID 680873) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is ethyl 4-[(3-nitro-1,2,4-triazol-1-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-nitro-1,2,4-triazol-1-yl)methylamino]benzoate
PubChem CID680873
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Nameethyl 4-[(3-nitro-1,2,4-triazol-1-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCn2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C12H13N5O4/c1-2-21-11(18)9-3-5-10(6-4-9)13-7-16-8-14-12(15-16)17(19)20/h3-6,8,13H,2,7H2,1H3
InChIKeyWLHWAROPPKVONV-UHFFFAOYSA-N
XLogP1.43
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.43
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 ethyl 4-[(3-nitro-1,2,4-triazol-1-yl)methylamino]benzoate?
The IUPAC name of ethyl 4-[(3-nitro-1,2,4-triazol-1-yl)methylamino]benzoate (CID 680873) is ethyl 4-[(3-nitro-1,2,4-triazol-1-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 4-[(3-nitro-1,2,4-triazol-1-yl)methylamino]benzoate?
The canonical SMILES for ethyl 4-[(3-nitro-1,2,4-triazol-1-yl)methylamino]benzoate is CCOC(=O)c1ccc(NCn2cnc([N+](=O)[O-])n2)cc1.
What is the InChIKey of ethyl 4-[(3-nitro-1,2,4-triazol-1-yl)methylamino]benzoate?
The InChIKey is WLHWAROPPKVONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-2-21-11(18)9-3-5-10(6-4-9)13-7-16-8-14-12(15-16)17(19)20/h3-6,8,13H,2,7H2,1H3.
What are the key properties of ethyl 4-[(3-nitro-1,2,4-triazol-1-yl)methylamino]benzoate?
ethyl 4-[(3-nitro-1,2,4-triazol-1-yl)methylamino]benzoate has a molecular weight of 291.27 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-nitro-1,2,4-triazol-1-yl)methylamino]benzoate is sourced from PubChem (CID 680873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).