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

C22H26N4O3 — CID 11574755

IUPACtert-butyl N-[[4-(1-benzyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(-n2cnn(Cc3ccccc3)c2=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26N4O3/c1-22(2,3)29-21(28)24(4)14-18-10-12-19(13-11-18)25-16-23-26(20(25)27)15-17-8-6-5-7-9-17/h5-13,16H,14-15H2,1-4H3
InChIKeySWMQYEWLIQJUIV-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.45
Rot. Bonds5

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

tert-butyl N-[[4-(1-benzyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methyl]-N-methylcarbamate (PubChem CID 11574755) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is tert-butyl N-[[4-(1-benzyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(1-benzyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methyl]-N-methylcarbamate
PubChem CID11574755
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Nametert-butyl N-[[4-(1-benzyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(-n2cnn(Cc3ccccc3)c2=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26N4O3/c1-22(2,3)29-21(28)24(4)14-18-10-12-19(13-11-18)25-16-23-26(20(25)27)15-17-8-6-5-7-9-17/h5-13,16H,14-15H2,1-4H3
InChIKeySWMQYEWLIQJUIV-UHFFFAOYSA-N
XLogP3.45
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-benzyl-4-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-3-carboxylic acid
CID 177335548
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
tert-butyl N-[2-[4-(4-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-N-(2-phenoxyethyl)carbamate
CID 59175705
tert-butyl 2-[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]acetate
CID 156507155
chloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium
CID 171418956
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
tert-butyl N-[[4-[[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-N-methylcarbamate
CID 124565876
2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59404716
tert-butyl N-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate
CID 156839816
5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid
CID 171385087
tert-butyl N-[(6-amino-3-pyridinyl)methyl]-N-methylcarbamate
CID 164526047

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(1-benzyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-(1-benzyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methyl]-N-methylcarbamate (CID 11574755) is tert-butyl N-[[4-(1-benzyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-(1-benzyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-(1-benzyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methyl]-N-methylcarbamate is CN(Cc1ccc(-n2cnn(Cc3ccccc3)c2=O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(1-benzyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methyl]-N-methylcarbamate?
The InChIKey is SWMQYEWLIQJUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-22(2,3)29-21(28)24(4)14-18-10-12-19(13-11-18)25-16-23-26(20(25)27)15-17-8-6-5-7-9-17/h5-13,16H,14-15H2,1-4H3.
What are the key properties of tert-butyl N-[[4-(1-benzyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-(1-benzyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methyl]-N-methylcarbamate has a molecular weight of 394.48 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(1-benzyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 11574755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).