ethyl 2-(3-nitro-1,2,4-triazol-1-yl)-2-phenylacetate

C12H12N4O4 — CID 106676929

IUPACethyl 2-(3-nitro-1,2,4-triazol-1-yl)-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)n1cnc([N+](=O)[O-])n1
InChIInChI=1S/C12H12N4O4/c1-2-20-11(17)10(9-6-4-3-5-7-9)15-8-13-12(14-15)16(18)19/h3-8,10H,2H2,1H3
InChIKeyKIOAMGVQFKNTPA-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.34
Rot. Bonds5

About ethyl 2-(3-nitro-1,2,4-triazol-1-yl)-2-phenylacetate

ethyl 2-(3-nitro-1,2,4-triazol-1-yl)-2-phenylacetate (PubChem CID 106676929) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 2-(3-nitro-1,2,4-triazol-1-yl)-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-(3-nitro-1,2,4-triazol-1-yl)-2-phenylacetate
PubChem CID106676929
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Nameethyl 2-(3-nitro-1,2,4-triazol-1-yl)-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)n1cnc([N+](=O)[O-])n1
InChIInChI=1S/C12H12N4O4/c1-2-20-11(17)10(9-6-4-3-5-7-9)15-8-13-12(14-15)16(18)19/h3-8,10H,2H2,1H3
InChIKeyKIOAMGVQFKNTPA-UHFFFAOYSA-N
XLogP1.34
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.34
H-Bond Donors ≤ 50
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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Related Compounds

ethyl 2-phenyl-2-(1,2,4-triazol-1-yl)acetate
CID 106676925
ethyl 2-[3-(methylcarbamoyl)pyrazol-1-yl]-2-phenylacetate
CID 106676949
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl 2-(2-methylphenyl)-2-(4-nitroimidazol-1-yl)acetate
CID 20711237
ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-phenylacetate
CID 106676934
propyl 2-phenyl-2-pyrazol-1-ylacetate
CID 75417530
2-(3-nitropyrazol-1-yl)-2-phenylacetic acid
CID 61176232
ethyl 2-(4-methylphenyl)-2-(3-nitropyrrol-1-yl)acetate
CID 20711169
ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate
CID 60974661
ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate
CID 40661292
ethyl 2-benzhydryloxy-2-cyanoacetate
CID 24975162
ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate
CID 103600878

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-nitro-1,2,4-triazol-1-yl)-2-phenylacetate?
The IUPAC name of ethyl 2-(3-nitro-1,2,4-triazol-1-yl)-2-phenylacetate (CID 106676929) is ethyl 2-(3-nitro-1,2,4-triazol-1-yl)-2-phenylacetate.
What is the SMILES notation for ethyl 2-(3-nitro-1,2,4-triazol-1-yl)-2-phenylacetate?
The canonical SMILES for ethyl 2-(3-nitro-1,2,4-triazol-1-yl)-2-phenylacetate is CCOC(=O)C(c1ccccc1)n1cnc([N+](=O)[O-])n1.
What is the InChIKey of ethyl 2-(3-nitro-1,2,4-triazol-1-yl)-2-phenylacetate?
The InChIKey is KIOAMGVQFKNTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-2-20-11(17)10(9-6-4-3-5-7-9)15-8-13-12(14-15)16(18)19/h3-8,10H,2H2,1H3.
What are the key properties of ethyl 2-(3-nitro-1,2,4-triazol-1-yl)-2-phenylacetate?
ethyl 2-(3-nitro-1,2,4-triazol-1-yl)-2-phenylacetate has a molecular weight of 276.25 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-nitro-1,2,4-triazol-1-yl)-2-phenylacetate is sourced from PubChem (CID 106676929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).