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

C17H23N5O3 — CID 122193639

IUPACtert-butyl N-[[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn(CC(=O)NCc2ccccc2)nn1
InChIInChI=1S/C17H23N5O3/c1-17(2,3)25-16(24)19-10-14-11-22(21-20-14)12-15(23)18-9-13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3,(H,18,23)(H,19,24)
InChIKeyAVIHOILZPZRYBR-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.62
Rot. Bonds6

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

tert-butyl N-[[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]methyl]carbamate (PubChem CID 122193639) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]methyl]carbamate
PubChem CID122193639
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Nametert-butyl N-[[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn(CC(=O)NCc2ccccc2)nn1
InChIInChI=1S/C17H23N5O3/c1-17(2,3)25-16(24)19-10-14-11-22(21-20-14)12-15(23)18-9-13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3,(H,18,23)(H,19,24)
InChIKeyAVIHOILZPZRYBR-UHFFFAOYSA-N
XLogP1.62
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
CID 155517370
tert-Butyl-4-[1-(2-methylphenyl)-1H-1,2,3-triazol-4-yl]-3,6-dihydropyridine-1(2H)-carboxylate
CID 44588426
(1-benzyltriazol-4-yl)methyl N-cyclohexylcarbamate
CID 117823299
tert-butyl N-[[1-[(3S,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate
CID 71457237
tert-butyl N-[[1-[(3R,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate
CID 71460901
(2S)-2-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
CID 141520769
US10344025, Example 166
CID 118646480
Ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate
CID 134823843
[2-hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate
CID 46862931
[(1R)-1-acetamido-2-(4-phenyltriazol-1-yl)ethyl]boronic acid
CID 122180393
(2S)-N-hydroxy-4-methyl-2-[[1-(2-phenylethyl)triazol-4-yl]methylcarbamoylamino]pentanamide
CID 145960450
(2S)-N-hydroxy-4-methyl-2-[[1-(1-phenylethyl)triazol-4-yl]methylcarbamoylamino]pentanamide
CID 145960577

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]methyl]carbamate (CID 122193639) is tert-butyl N-[[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cn(CC(=O)NCc2ccccc2)nn1.
What is the InChIKey of tert-butyl N-[[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]methyl]carbamate?
The InChIKey is AVIHOILZPZRYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-17(2,3)25-16(24)19-10-14-11-22(21-20-14)12-15(23)18-9-13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3,(H,18,23)(H,19,24).
What are the key properties of tert-butyl N-[[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]methyl]carbamate?
tert-butyl N-[[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]methyl]carbamate has a molecular weight of 345.40 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]methyl]carbamate is sourced from PubChem (CID 122193639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).