tert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate

C15H19BrN4O2 — CID 163349907

IUPACtert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn(Cc2ccccc2Br)nn1
InChIInChI=1S/C15H19BrN4O2/c1-15(2,3)22-14(21)17-8-12-10-20(19-18-12)9-11-6-4-5-7-13(11)16/h4-7,10H,8-9H2,1-3H3,(H,17,21)
InChIKeyVZDKFQPFZIKVEG-UHFFFAOYSA-N
MW367.25 g/mol
LogP3.11
Rot. Bonds4

About tert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate

tert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate (PubChem CID 163349907) has the molecular formula C15H19BrN4O2 and a molecular weight of 367.25 g/mol. Its IUPAC name is tert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate
PubChem CID163349907
Molecular FormulaC15H19BrN4O2
Molecular Weight367.25 g/mol
Exact Mass366.07
IUPAC Nametert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn(Cc2ccccc2Br)nn1
InChIInChI=1S/C15H19BrN4O2/c1-15(2,3)22-14(21)17-8-12-10-20(19-18-12)9-11-6-4-5-7-13(11)16/h4-7,10H,8-9H2,1-3H3,(H,17,21)
InChIKeyVZDKFQPFZIKVEG-UHFFFAOYSA-N
XLogP3.11
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778147
tert-butyl N-[2-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate
CID 107252268
bis([1-[(2-bromophenyl)methyl]triazol-4-yl]methanamine);trihydrochloride
CID 163346129
tert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate
CID 178054648
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156757857
benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate
CID 139187674
methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate
CID 178054633
tert-butyl N-[[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methyl]carbamate
CID 11354171
tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
CID 107248645
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
tert-butyl N-[(1-ethylpyrazol-3-yl)methyl]carbamate
CID 163355422

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate (CID 163349907) is tert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cn(Cc2ccccc2Br)nn1.
What is the InChIKey of tert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate?
The InChIKey is VZDKFQPFZIKVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O2/c1-15(2,3)22-14(21)17-8-12-10-20(19-18-12)9-11-6-4-5-7-13(11)16/h4-7,10H,8-9H2,1-3H3,(H,17,21).
What are the key properties of tert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate?
tert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate has a molecular weight of 367.25 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate is sourced from PubChem (CID 163349907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).