tert-butyl 4-[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate|tert-butyl 4-[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate|tert-Butyl 4-[4-methyl-...

General Information

Structure

Molecular Formula

C₁₄H₂₄N₄O₂S

Molecular Mass

312.43096

Exact Mass

312.16199703

Charge

InChI

InChI=1S/C14H24N4O2S/c1-14(2,3)20-13(19)18-8-6-10(7-9-18)11-15-16-12(21-5)17(11)4/h10H,6-9H2,1-5H3

InChIKey

BITIQFWDYHVUHE-UHFFFAOYSA-N

Canonic Smiles

CSc1nnc(n1C)C1CCN(CC1)C(=O)OC(C)(C)C

Isomeric Smiles

n1(c(nnc1SC)C1CCN(C(=O)OC(C)(C)C)CC1)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.940249

LogD (pH = 7.4)

1.9403024

Log P

1.940303

Molar Refractivity

86.2253

Polarizability

32.556393

Polar Surface Area

60.25

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

tert-butyl 4-[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

IUPAC Traditional name

tert-butyl 4-[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate

Synonyms

tert-Butyl 4-[4-methyl-5-(methylsulfanyl)-4H-1,2,4 -triazol-3-yl]tetrahydro-1(2H)-pyridinecarboxylatetert-butyl 4-[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]tetrahydro-1(2H)-pyridinecarboxylatetert-butyl 4-[4-methyl-5-(methylsulphanyl)-4H-1,2,4-triazol-3-yl]tetrahydro-1(2H)-pyridinecarboxylate4-[4-Methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]piperidine, N-BOC protected

Names and Identifiers

Registration numbers

MDL Number

MFCD09607934

PubChem CID

24213816

PubChem SID

162048029

Registration numbers

Properties

Safety Information

MSDS Link