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

C24H28N4O4 — CID 11532183

IUPACtert-butyl N-methyl-N-[[4-[1-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate
SMILESCc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C(=O)OC(C)(C)C)cc3)c2=O)cc1
InChIInChI=1S/C24H28N4O4/c1-17-6-10-19(11-7-17)21(29)15-28-22(30)27(16-25-28)20-12-8-18(9-13-20)14-26(5)23(31)32-24(2,3)4/h6-13,16H,14-15H2,1-5H3
InChIKeyBHFMUDOBWLDKTP-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.59
Rot. Bonds6

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

tert-butyl N-methyl-N-[[4-[1-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate (PubChem CID 11532183) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[4-[1-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[4-[1-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate
PubChem CID11532183
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Nametert-butyl N-methyl-N-[[4-[1-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate
SMILESCc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C(=O)OC(C)(C)C)cc3)c2=O)cc1
InChIInChI=1S/C24H28N4O4/c1-17-6-10-19(11-7-17)21(29)15-28-22(30)27(16-25-28)20-12-8-18(9-13-20)14-26(5)23(31)32-24(2,3)4/h6-13,16H,14-15H2,1-5H3
InChIKeyBHFMUDOBWLDKTP-UHFFFAOYSA-N
XLogP3.59
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-methyl-N-[[4-[1-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-(1-benzyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methyl]-N-methylcarbamate
CID 11574755
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CID 22450242
tert-butyl 2-[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]acetate
CID 156507155
tert-butyl N-[(4-methylphenyl)methyl]-N-trimethylsilylcarbamate
CID 102250527
tert-butyl N-methyl-N-[[3-[[4-(4-methylpyrazol-1-yl)benzoyl]amino]phenyl]methyl]carbamate
CID 55849666
tert-butyl N-[[4-(cyanomethylcarbamoyl)phenyl]methyl]-N-methylcarbamate
CID 20601543
chloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium
CID 171418956
tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66925017
tert-butyl N-[(6-amino-3-pyridinyl)methyl]-N-methylcarbamate
CID 164526047
2-[2-(2-chloro-4-methylphenyl)-2-oxoethyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-1,2,4-triazol-3-one
CID 11592490
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
tert-butyl N-[[4-(6,7-dimethoxyquinolin-4-yl)phenyl]methyl]-N-methylcarbamate
CID 154630901

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[4-[1-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[4-[1-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate (CID 11532183) is tert-butyl N-methyl-N-[[4-[1-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[4-[1-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[4-[1-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate is Cc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C(=O)OC(C)(C)C)cc3)c2=O)cc1.
What is the InChIKey of tert-butyl N-methyl-N-[[4-[1-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate?
The InChIKey is BHFMUDOBWLDKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-17-6-10-19(11-7-17)21(29)15-28-22(30)27(16-25-28)20-12-8-18(9-13-20)14-26(5)23(31)32-24(2,3)4/h6-13,16H,14-15H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[[4-[1-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate?
tert-butyl N-methyl-N-[[4-[1-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate has a molecular weight of 436.51 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[4-[1-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 11532183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).