tert-butyl 4-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxylate|tert-Butyl 4-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)tetrahydro-1(2H)-pyridinecarboxylate|tert-butyl 4-(4-methyl-5...

General Information

Structure

Molecular Formula

C₁₃H₂₂N₄O₂S

Molecular Mass

298.40438

Exact Mass

298.14634696

Charge

InChI

InChI=1S/C13H22N4O2S/c1-13(2,3)19-12(18)17-7-5-9(6-8-17)10-14-15-11(20)16(10)4/h9H,5-8H2,1-4H3,(H,15,20)

InChIKey

NKFMQMVGMYAMBF-UHFFFAOYSA-N

Canonic Smiles

O=C(N1CCC(CC1)c1nnc(n1C)S)OC(C)(C)C

Isomeric Smiles

n1(c(nnc1S)C1CCN(C(=O)OC(C)(C)C)CC1)C

Calculated Properties

JChem

Acid pKa

7.609813

H Acceptors

H Donor

LogD (pH = 5.5)

1.4019966

LogD (pH = 7.4)

1.2065458

Log P

1.4052931

Molar Refractivity

81.4762

Polarizability

30.72066

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-sulfanyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

Synonyms

tert-Butyl 4-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)tetrahydro-1(2H)-pyridinecarboxylate4-[4-Methyl-5-thio-4H-1,2,4-triazol-3-yl]piperidine, N-BOC protectedtert-Butyl 4-(4-methyl-5-sulphanyl-4H-1,2,4-triazol-3-yl)tetrahydro-1(2H)-pyridinecarboxylate

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

MDL Number

MFCD09607927

PubChem SID

162047597

PubChem CID

24213812

Registration numbers

Properties