tert-butyl N-[(1R)-1-(5-bromo-4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate

C10H17BrN4O2 — CID 146155173

IUPACtert-butyl N-[(1R)-1-(5-bromo-4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1nnc(Br)n1C
InChIInChI=1S/C10H17BrN4O2/c1-6(7-13-14-8(11)15(7)5)12-9(16)17-10(2,3)4/h6H,1-5H3,(H,12,16)/t6-/m1/s1
InChIKeyOSBGHDPMMDGDSR-ZCFIWIBFSA-N
MW305.18 g/mol
LogP2.16
Rot. Bonds2

About tert-butyl N-[(1R)-1-(5-bromo-4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate

tert-butyl N-[(1R)-1-(5-bromo-4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate (PubChem CID 146155173) has the molecular formula C10H17BrN4O2 and a molecular weight of 305.18 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(5-bromo-4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(5-bromo-4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate
PubChem CID146155173
Molecular FormulaC10H17BrN4O2
Molecular Weight305.18 g/mol
Exact Mass304.05
IUPAC Nametert-butyl N-[(1R)-1-(5-bromo-4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1nnc(Br)n1C
InChIInChI=1S/C10H17BrN4O2/c1-6(7-13-14-8(11)15(7)5)12-9(16)17-10(2,3)4/h6H,1-5H3,(H,12,16)/t6-/m1/s1
InChIKeyOSBGHDPMMDGDSR-ZCFIWIBFSA-N
XLogP2.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(5-bromo-4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(5-bromo-4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate (CID 146155173) is tert-butyl N-[(1R)-1-(5-bromo-4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(5-bromo-4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(5-bromo-4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)c1nnc(Br)n1C.
What is the InChIKey of tert-butyl N-[(1R)-1-(5-bromo-4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate?
The InChIKey is OSBGHDPMMDGDSR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H17BrN4O2/c1-6(7-13-14-8(11)15(7)5)12-9(16)17-10(2,3)4/h6H,1-5H3,(H,12,16)/t6-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(5-bromo-4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate?
tert-butyl N-[(1R)-1-(5-bromo-4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate has a molecular weight of 305.18 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(5-bromo-4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate is sourced from PubChem (CID 146155173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).