ethyl N-ethyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate

C19H19N5O5 — CID 101493952

IUPACethyl N-ethyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate
SMILESCCOC(=O)N(CC)n1c(-c2ccc([N+](=O)[O-])cc2)nn(-c2ccccc2)c1=O
InChIInChI=1S/C19H19N5O5/c1-3-21(19(26)29-4-2)23-17(14-10-12-16(13-11-14)24(27)28)20-22(18(23)25)15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3
InChIKeyFJXRITIRQCNMNP-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.72
Rot. Bonds6

About ethyl N-ethyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate

ethyl N-ethyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate (PubChem CID 101493952) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is ethyl N-ethyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-ethyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate
PubChem CID101493952
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Nameethyl N-ethyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate
SMILESCCOC(=O)N(CC)n1c(-c2ccc([N+](=O)[O-])cc2)nn(-c2ccccc2)c1=O
InChIInChI=1S/C19H19N5O5/c1-3-21(19(26)29-4-2)23-17(14-10-12-16(13-11-14)24(27)28)20-22(18(23)25)15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3
InChIKeyFJXRITIRQCNMNP-UHFFFAOYSA-N
XLogP2.72
TPSA112.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
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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Related Compounds

4-(2,6-dimethylphenyl)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3713714
2,4-Dihydro-5-methyl-4-(4-methylphenyl)-2-((4-nitrophenyl)methyl)-3H-1,2,4-triazol-3-one
CID 3845247
4-(4-fluorophenyl)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1482016
5-methyl-2-(4-nitrobenzyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3380666
4-(2,6-difluorophenyl)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3708438
4-(3-fluorophenyl)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3472199
2-[4-[2-Acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one
CID 71496074
Diethyl 5,5-dimethyl-3-(4-nitrophenyl)-7-phenyl-5,7a-dihydro-1h-imidazo[5,1-c][1,2,4]triazole-1,2(3h)-dicarboxylate
CID 269882
2-acetyl-4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-one
CID 10315919
benzyl N-benzyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate
CID 46188993
ethyl N-ethyl-N-(5-oxo-1,3-diphenyl-1,2,4-triazol-4-yl)carbamate
CID 101493950
4-(2-fluorophenyl)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3784382

Frequently Asked Questions

What is the IUPAC name of ethyl N-ethyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate?
The IUPAC name of ethyl N-ethyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate (CID 101493952) is ethyl N-ethyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-ethyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate?
The canonical SMILES for ethyl N-ethyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate is CCOC(=O)N(CC)n1c(-c2ccc([N+](=O)[O-])cc2)nn(-c2ccccc2)c1=O.
What is the InChIKey of ethyl N-ethyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate?
The InChIKey is FJXRITIRQCNMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5/c1-3-21(19(26)29-4-2)23-17(14-10-12-16(13-11-14)24(27)28)20-22(18(23)25)15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3.
What are the key properties of ethyl N-ethyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate?
ethyl N-ethyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate has a molecular weight of 397.39 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-ethyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate is sourced from PubChem (CID 101493952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).