1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-(benzotriazol-1-ylmethyl)carbamate

2.1.2 InChI

InChI=1S/C12H16N4O2/c1-12(2,3)18-11(17)13-8-16-10-7-5-4-6-9(10)14-15-16/h4-7H,8H2,1-3H3,(H,13,17)

2.1.3 InChI Key

IJLFUQMNYDWDIH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NCN1C2=CC=CC=C2N=N1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 305860-41-7

2. Tert-butyl ((1h-benzo[d][1,2,3]triazol-1-yl)methyl)carbamate

3. 1-(boc-aminomethyl)-1h-benzo[d][1,2,3]triazole

4. Schembl18803150

5. Bcp30110

6. Zinc5632437

7. A1-15679

8. Tert-butyl N-[(1h-1,2,3-benzotriazol-1-yl)methyl]carbamate

9. Tert-butyl((1h-benzo[d][1,2,3]triazol-1-yl)methyl)carbamate

2.3 Create Date

2005-09-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₆N₄O₂
Molecular Weight	248.28 g/mol
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	248.12732577 g/mol
Monoisotopic Mass	248.12732577 g/mol
Topological Polar Surface Area	69 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	303
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 305860-41-7