tert-butyl N-ethyl-N-[[2-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]methyl]carbamate

C24H28N6O5 — CID 55972232

IUPACtert-butyl N-ethyl-N-[[2-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]methyl]carbamate
SMILESCCN(Cc1ccccc1NC(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H28N6O5/c1-6-28(23(32)35-24(3,4)5)15-17-10-7-8-13-20(17)25-22(31)21-16(2)29(27-26-21)18-11-9-12-19(14-18)30(33)34/h7-14H,6,15H2,1-5H3,(H,25,31)
InChIKeyUGTNNYILJZVPLT-UHFFFAOYSA-N
MW480.53 g/mol
LogP4.49
Rot. Bonds7

About tert-butyl N-ethyl-N-[[2-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]methyl]carbamate

tert-butyl N-ethyl-N-[[2-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]methyl]carbamate (PubChem CID 55972232) has the molecular formula C24H28N6O5 and a molecular weight of 480.53 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[[2-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[[2-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]methyl]carbamate
PubChem CID55972232
Molecular FormulaC24H28N6O5
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Nametert-butyl N-ethyl-N-[[2-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]methyl]carbamate
SMILESCCN(Cc1ccccc1NC(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H28N6O5/c1-6-28(23(32)35-24(3,4)5)15-17-10-7-8-13-20(17)25-22(31)21-16(2)29(27-26-21)18-11-9-12-19(14-18)30(33)34/h7-14H,6,15H2,1-5H3,(H,25,31)
InChIKeyUGTNNYILJZVPLT-UHFFFAOYSA-N
XLogP4.49
TPSA132.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
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

tert-butyl N-[2-fluoro-5-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]carbamate
CID 55969318
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
5-methyl-1-(3-nitrophenyl)-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide
CID 55675132
tert-butyl N-[[2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate
CID 60557947
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
N-(5-bromo-2-methylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55804504
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55513049
N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089169
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880
N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55523547
N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119642537
N-(3-chloro-2-pyrazol-1-ylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 78891546

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[[2-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[[2-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]methyl]carbamate (CID 55972232) is tert-butyl N-ethyl-N-[[2-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[[2-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[[2-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]methyl]carbamate is CCN(Cc1ccccc1NC(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[[2-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]methyl]carbamate?
The InChIKey is UGTNNYILJZVPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O5/c1-6-28(23(32)35-24(3,4)5)15-17-10-7-8-13-20(17)25-22(31)21-16(2)29(27-26-21)18-11-9-12-19(14-18)30(33)34/h7-14H,6,15H2,1-5H3,(H,25,31).
What are the key properties of tert-butyl N-ethyl-N-[[2-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]methyl]carbamate?
tert-butyl N-ethyl-N-[[2-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]methyl]carbamate has a molecular weight of 480.53 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[[2-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 55972232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).