benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate

C22H24N4O4 — CID 139187674

IUPACbenzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate
SMILESCC(C)(C)OC(=O)NCc1cn(-c2ccccc2C(=O)OCc2ccccc2)nn1
InChIInChI=1S/C22H24N4O4/c1-22(2,3)30-21(28)23-13-17-14-26(25-24-17)19-12-8-7-11-18(19)20(27)29-15-16-9-5-4-6-10-16/h4-12,14H,13,15H2,1-3H3,(H,23,28)
InChIKeyHNJWPQGBMKJDCN-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.65
Rot. Bonds6

About benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate

benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate (PubChem CID 139187674) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate.

Molecular Properties

Compound Namebenzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate
PubChem CID139187674
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Namebenzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate
SMILESCC(C)(C)OC(=O)NCc1cn(-c2ccccc2C(=O)OCc2ccccc2)nn1
InChIInChI=1S/C22H24N4O4/c1-22(2,3)30-21(28)23-13-17-14-26(25-24-17)19-12-8-7-11-18(19)20(27)29-15-16-9-5-4-6-10-16/h4-12,14H,13,15H2,1-3H3,(H,23,28)
InChIKeyHNJWPQGBMKJDCN-UHFFFAOYSA-N
XLogP3.65
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate
CID 178054633
benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate
CID 170563894
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
ethyl (2Z)-7-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 44521505
benzyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrazole-4-carboxylate
CID 134840995
benzyl 2-pyrrolidin-1-ylbenzoate
CID 168514928
tert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate
CID 163349907
benzyl (3R)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 153444626
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 10552473
benzyl N-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 77305296
benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
CID 18525446
benzyl 2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate
CID 135371210

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate?
The IUPAC name of benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate (CID 139187674) is benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate.
What is the SMILES notation for benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate?
The canonical SMILES for benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate is CC(C)(C)OC(=O)NCc1cn(-c2ccccc2C(=O)OCc2ccccc2)nn1.
What is the InChIKey of benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate?
The InChIKey is HNJWPQGBMKJDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-22(2,3)30-21(28)23-13-17-14-26(25-24-17)19-12-8-7-11-18(19)20(27)29-15-16-9-5-4-6-10-16/h4-12,14H,13,15H2,1-3H3,(H,23,28).
What are the key properties of benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate?
benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate has a molecular weight of 408.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate is sourced from PubChem (CID 139187674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).