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

C20H21N5O5 — CID 101493951

IUPACethyl N-ethyl-N-[1-(4-methylphenyl)-3-(3-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]carbamate
SMILESCCOC(=O)N(CC)n1c(-c2cccc([N+](=O)[O-])c2)nn(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C20H21N5O5/c1-4-22(20(27)30-5-2)24-18(15-7-6-8-17(13-15)25(28)29)21-23(19(24)26)16-11-9-14(3)10-12-16/h6-13H,4-5H2,1-3H3
InChIKeyHDICBERFQHSWKV-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.03
Rot. Bonds6

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

ethyl N-ethyl-N-[1-(4-methylphenyl)-3-(3-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]carbamate (PubChem CID 101493951) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is ethyl N-ethyl-N-[1-(4-methylphenyl)-3-(3-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-ethyl-N-[1-(4-methylphenyl)-3-(3-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]carbamate
PubChem CID101493951
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Nameethyl N-ethyl-N-[1-(4-methylphenyl)-3-(3-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]carbamate
SMILESCCOC(=O)N(CC)n1c(-c2cccc([N+](=O)[O-])c2)nn(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C20H21N5O5/c1-4-22(20(27)30-5-2)24-18(15-7-6-8-17(13-15)25(28)29)21-23(19(24)26)16-11-9-14(3)10-12-16/h6-13H,4-5H2,1-3H3
InChIKeyHDICBERFQHSWKV-UHFFFAOYSA-N
XLogP3.03
TPSA112.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.03
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

2,4-Dihydro-5-methyl-4-(4-methylphenyl)-2-((4-nitrophenyl)methyl)-3H-1,2,4-triazol-3-one
CID 3845247
5-methyl-2-(4-nitrobenzyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3380666
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
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
ethyl N-ethyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate
CID 101493952
5-methyl-2-(4-nitrobenzyl)-4-[3-(trifluoromethyl)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3834553
Ethyl 2-[3-benzyl-4-[(3-nitrophenyl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate
CID 1286096
ethyl 2-[3-benzyl-4-[(Z)-(3-nitrophenyl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate
CID 5503258
ethyl 2-[3-benzyl-4-[(E)-(3-nitrophenyl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate
CID 9559580
CID 10045678
CID 10045678
tert-butyl N-methyl-N-[[4-[1-[(4-nitrophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate
CID 11546652

Frequently Asked Questions

What is the IUPAC name of ethyl N-ethyl-N-[1-(4-methylphenyl)-3-(3-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]carbamate?
The IUPAC name of ethyl N-ethyl-N-[1-(4-methylphenyl)-3-(3-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]carbamate (CID 101493951) is ethyl N-ethyl-N-[1-(4-methylphenyl)-3-(3-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-ethyl-N-[1-(4-methylphenyl)-3-(3-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]carbamate?
The canonical SMILES for ethyl N-ethyl-N-[1-(4-methylphenyl)-3-(3-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]carbamate is CCOC(=O)N(CC)n1c(-c2cccc([N+](=O)[O-])c2)nn(-c2ccc(C)cc2)c1=O.
What is the InChIKey of ethyl N-ethyl-N-[1-(4-methylphenyl)-3-(3-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]carbamate?
The InChIKey is HDICBERFQHSWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-4-22(20(27)30-5-2)24-18(15-7-6-8-17(13-15)25(28)29)21-23(19(24)26)16-11-9-14(3)10-12-16/h6-13H,4-5H2,1-3H3.
What are the key properties of ethyl N-ethyl-N-[1-(4-methylphenyl)-3-(3-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]carbamate?
ethyl N-ethyl-N-[1-(4-methylphenyl)-3-(3-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]carbamate has a molecular weight of 411.42 g/mol, XLogP of 3.03, 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-[1-(4-methylphenyl)-3-(3-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]carbamate is sourced from PubChem (CID 101493951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).