tert-butyl N-methyl-N-[[4-[1-[(4-nitrophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate

C22H25N5O5 — CID 11546652

IUPACtert-butyl N-methyl-N-[[4-[1-[(4-nitrophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate
SMILESCN(Cc1ccc(-n2cnn(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25N5O5/c1-22(2,3)32-21(29)24(4)13-16-5-9-18(10-6-16)25-15-23-26(20(25)28)14-17-7-11-19(12-8-17)27(30)31/h5-12,15H,13-14H2,1-4H3
InChIKeyHISMLQZEGPEWPI-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.36
Rot. Bonds6

About tert-butyl N-methyl-N-[[4-[1-[(4-nitrophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate

tert-butyl N-methyl-N-[[4-[1-[(4-nitrophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate (PubChem CID 11546652) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[4-[1-[(4-nitrophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[4-[1-[(4-nitrophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate
PubChem CID11546652
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Nametert-butyl N-methyl-N-[[4-[1-[(4-nitrophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate
SMILESCN(Cc1ccc(-n2cnn(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25N5O5/c1-22(2,3)32-21(29)24(4)13-16-5-9-18(10-6-16)25-15-23-26(20(25)28)14-17-7-11-19(12-8-17)27(30)31/h5-12,15H,13-14H2,1-4H3
InChIKeyHISMLQZEGPEWPI-UHFFFAOYSA-N
XLogP3.36
TPSA112.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.36
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-(3-Fluorophenyl)-4-[(3-methyl-4-nitrophenyl)methyl]-1,2,4-triazol-3-one
CID 69602150
2-(4-Fluorophenyl)-4-[(3-methyl-4-nitrophenyl)methyl]-1,2,4-triazol-3-one
CID 69602189
2-[(3-Methyl-4-nitrophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
CID 69602260
4-[(3-Methyl-4-nitrophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
CID 69602261
2-(2-Fluorophenyl)-4-[(3-methyl-4-nitrophenyl)methyl]-1,2,4-triazol-3-one
CID 69602301
4-[(3-Methyl-4-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
CID 69602418

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[4-[1-[(4-nitrophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[4-[1-[(4-nitrophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate (CID 11546652) is tert-butyl N-methyl-N-[[4-[1-[(4-nitrophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[4-[1-[(4-nitrophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[4-[1-[(4-nitrophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate is CN(Cc1ccc(-n2cnn(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[[4-[1-[(4-nitrophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate?
The InChIKey is HISMLQZEGPEWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-22(2,3)32-21(29)24(4)13-16-5-9-18(10-6-16)25-15-23-26(20(25)28)14-17-7-11-19(12-8-17)27(30)31/h5-12,15H,13-14H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[[4-[1-[(4-nitrophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate?
tert-butyl N-methyl-N-[[4-[1-[(4-nitrophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate has a molecular weight of 439.47 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[4-[1-[(4-nitrophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 11546652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).