ethyl 2-[3-[(4-nitrophenyl)methyl]-5-phenyltriazol-4-yl]-2-oxoacetate

C19H16N4O5 — CID 102502252

IUPACethyl 2-[3-[(4-nitrophenyl)methyl]-5-phenyltriazol-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(-c2ccccc2)nnn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N4O5/c1-2-28-19(25)18(24)17-16(14-6-4-3-5-7-14)20-21-22(17)12-13-8-10-15(11-9-13)23(26)27/h3-11H,2,12H2,1H3
InChIKeyITRQFWDJUDGVQU-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.65
Rot. Bonds7

About ethyl 2-[3-[(4-nitrophenyl)methyl]-5-phenyltriazol-4-yl]-2-oxoacetate

ethyl 2-[3-[(4-nitrophenyl)methyl]-5-phenyltriazol-4-yl]-2-oxoacetate (PubChem CID 102502252) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is ethyl 2-[3-[(4-nitrophenyl)methyl]-5-phenyltriazol-4-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-[(4-nitrophenyl)methyl]-5-phenyltriazol-4-yl]-2-oxoacetate
PubChem CID102502252
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC Nameethyl 2-[3-[(4-nitrophenyl)methyl]-5-phenyltriazol-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(-c2ccccc2)nnn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N4O5/c1-2-28-19(25)18(24)17-16(14-6-4-3-5-7-14)20-21-22(17)12-13-8-10-15(11-9-13)23(26)27/h3-11H,2,12H2,1H3
InChIKeyITRQFWDJUDGVQU-UHFFFAOYSA-N
XLogP2.65
TPSA117.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
1-[3-benzyl-5-(4-nitrophenyl)triazol-4-yl]piperidine
CID 12745225
ethyl (2E)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-(4-nitrophenyl)acetate
CID 10548064
ethyl 2-[5-[3-(2-ethoxy-2-oxoethyl)-5-phenyltriazol-4-yl]-4-phenyltriazol-1-yl]acetate
CID 102307382
ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate
CID 172815172
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
[3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide
CID 137294116
ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
CID 45157067
[1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol
CID 82204131
1-[(4-nitrophenyl)methyl]-5-(3-phenyl-2H-azirin-2-yl)tetrazole
CID 71813569
3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]triazin-4-one
CID 7453956
ethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate
CID 12553631

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-nitrophenyl)methyl]-5-phenyltriazol-4-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-[(4-nitrophenyl)methyl]-5-phenyltriazol-4-yl]-2-oxoacetate (CID 102502252) is ethyl 2-[3-[(4-nitrophenyl)methyl]-5-phenyltriazol-4-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-[(4-nitrophenyl)methyl]-5-phenyltriazol-4-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-[(4-nitrophenyl)methyl]-5-phenyltriazol-4-yl]-2-oxoacetate is CCOC(=O)C(=O)c1c(-c2ccccc2)nnn1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-[3-[(4-nitrophenyl)methyl]-5-phenyltriazol-4-yl]-2-oxoacetate?
The InChIKey is ITRQFWDJUDGVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5/c1-2-28-19(25)18(24)17-16(14-6-4-3-5-7-14)20-21-22(17)12-13-8-10-15(11-9-13)23(26)27/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 2-[3-[(4-nitrophenyl)methyl]-5-phenyltriazol-4-yl]-2-oxoacetate?
ethyl 2-[3-[(4-nitrophenyl)methyl]-5-phenyltriazol-4-yl]-2-oxoacetate has a molecular weight of 380.36 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-nitrophenyl)methyl]-5-phenyltriazol-4-yl]-2-oxoacetate is sourced from PubChem (CID 102502252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).