tert-butyl N-[1-(5-bromo-2-methyltriazol-4-yl)ethyl]-N-(trideuteriomethyl)carbamate

C11H19BrN4O2 — CID 172615789

IUPACtert-butyl N-[1-(5-bromo-2-methyltriazol-4-yl)ethyl]-N-(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])N(C(=O)OC(C)(C)C)C(C)c1nn(C)nc1Br
InChIInChI=1S/C11H19BrN4O2/c1-7(8-9(12)14-16(6)13-8)15(5)10(17)18-11(2,3)4/h7H,1-6H3/i5D3
InChIKeyNXTUIKNYNNYHEC-VPYROQPTSA-N
MW322.22 g/mol
LogP2.51
Rot. Bonds3

About tert-butyl N-[1-(5-bromo-2-methyltriazol-4-yl)ethyl]-N-(trideuteriomethyl)carbamate

tert-butyl N-[1-(5-bromo-2-methyltriazol-4-yl)ethyl]-N-(trideuteriomethyl)carbamate (PubChem CID 172615789) has the molecular formula C11H19BrN4O2 and a molecular weight of 322.22 g/mol. Its IUPAC name is tert-butyl N-[1-(5-bromo-2-methyltriazol-4-yl)ethyl]-N-(trideuteriomethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-bromo-2-methyltriazol-4-yl)ethyl]-N-(trideuteriomethyl)carbamate
PubChem CID172615789
Molecular FormulaC11H19BrN4O2
Molecular Weight322.22 g/mol
Exact Mass321.09
IUPAC Nametert-butyl N-[1-(5-bromo-2-methyltriazol-4-yl)ethyl]-N-(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])N(C(=O)OC(C)(C)C)C(C)c1nn(C)nc1Br
InChIInChI=1S/C11H19BrN4O2/c1-7(8-9(12)14-16(6)13-8)15(5)10(17)18-11(2,3)4/h7H,1-6H3/i5D3
InChIKeyNXTUIKNYNNYHEC-VPYROQPTSA-N
XLogP2.51
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-methyl-N-[1-(2-methyl-5-tributylstannyltriazol-4-yl)ethyl]carbamate
CID 172615950
tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(trideuteriomethyl)triazol-4-yl]ethyl]-N-methylcarbamate
CID 172615876
tert-butyl N-methyl-N-(1-pyridin-4-ylethyl)carbamate
CID 63789575
2-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid
CID 66116486
(2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 23660010
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate
CID 167721148
tert-butyl N-[(2S)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)oxypropyl]-N-methylcarbamate
CID 177367276
(3R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 166707254
(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 10922862
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
(2S)-4-bromo-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 174175672

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-bromo-2-methyltriazol-4-yl)ethyl]-N-(trideuteriomethyl)carbamate?
The IUPAC name of tert-butyl N-[1-(5-bromo-2-methyltriazol-4-yl)ethyl]-N-(trideuteriomethyl)carbamate (CID 172615789) is tert-butyl N-[1-(5-bromo-2-methyltriazol-4-yl)ethyl]-N-(trideuteriomethyl)carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-bromo-2-methyltriazol-4-yl)ethyl]-N-(trideuteriomethyl)carbamate?
The canonical SMILES for tert-butyl N-[1-(5-bromo-2-methyltriazol-4-yl)ethyl]-N-(trideuteriomethyl)carbamate is [2H]C([2H])([2H])N(C(=O)OC(C)(C)C)C(C)c1nn(C)nc1Br.
What is the InChIKey of tert-butyl N-[1-(5-bromo-2-methyltriazol-4-yl)ethyl]-N-(trideuteriomethyl)carbamate?
The InChIKey is NXTUIKNYNNYHEC-VPYROQPTSA-N. The full InChI is InChI=1S/C11H19BrN4O2/c1-7(8-9(12)14-16(6)13-8)15(5)10(17)18-11(2,3)4/h7H,1-6H3/i5D3.
What are the key properties of tert-butyl N-[1-(5-bromo-2-methyltriazol-4-yl)ethyl]-N-(trideuteriomethyl)carbamate?
tert-butyl N-[1-(5-bromo-2-methyltriazol-4-yl)ethyl]-N-(trideuteriomethyl)carbamate has a molecular weight of 322.22 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-bromo-2-methyltriazol-4-yl)ethyl]-N-(trideuteriomethyl)carbamate is sourced from PubChem (CID 172615789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).