ethyl 2-[3-benzyl-4-[(3-nitrophenyl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate

C20H19N5O5 — CID 1286096

IUPACethyl 2-[3-benzyl-4-[(3-nitrophenyl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(Cc2ccccc2)n(N=Cc2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C20H19N5O5/c1-2-30-19(26)14-23-20(27)24(18(22-23)12-15-7-4-3-5-8-15)21-13-16-9-6-10-17(11-16)25(28)29/h3-11,13H,2,12,14H2,1H3
InChIKeySDMZZHUKRBFJHS-UHFFFAOYSA-N
MW409.40 g/mol
LogP1.99
Rot. Bonds8

About ethyl 2-[3-benzyl-4-[(3-nitrophenyl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate

ethyl 2-[3-benzyl-4-[(3-nitrophenyl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate (PubChem CID 1286096) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is ethyl 2-[3-benzyl-4-[(3-nitrophenyl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-benzyl-4-[(3-nitrophenyl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate
PubChem CID1286096
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Nameethyl 2-[3-benzyl-4-[(3-nitrophenyl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(Cc2ccccc2)n(N=Cc2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C20H19N5O5/c1-2-30-19(26)14-23-20(27)24(18(22-23)12-15-7-4-3-5-8-15)21-13-16-9-6-10-17(11-16)25(28)29/h3-11,13H,2,12,14H2,1H3
InChIKeySDMZZHUKRBFJHS-UHFFFAOYSA-N
XLogP1.99
TPSA121.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 2-[3-benzyl-4-[(3-nitrophenyl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-benzyl-4-[(3-nitrophenyl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate (CID 1286096) is ethyl 2-[3-benzyl-4-[(3-nitrophenyl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-benzyl-4-[(3-nitrophenyl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-benzyl-4-[(3-nitrophenyl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate is CCOC(=O)Cn1nc(Cc2ccccc2)n(N=Cc2cccc([N+](=O)[O-])c2)c1=O.
What is the InChIKey of ethyl 2-[3-benzyl-4-[(3-nitrophenyl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate?
The InChIKey is SDMZZHUKRBFJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5/c1-2-30-19(26)14-23-20(27)24(18(22-23)12-15-7-4-3-5-8-15)21-13-16-9-6-10-17(11-16)25(28)29/h3-11,13H,2,12,14H2,1H3.
What are the key properties of ethyl 2-[3-benzyl-4-[(3-nitrophenyl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate?
ethyl 2-[3-benzyl-4-[(3-nitrophenyl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate has a molecular weight of 409.40 g/mol, XLogP of 1.99, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-benzyl-4-[(3-nitrophenyl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 1286096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).