[3-(4,6-dimethylpyrimidin-2-yl)-5-(hydroxymethyl)-1,2,3-triazol-4-yl]methanol|[1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)-1H-1,2,3-triazol-5-yl]methanol|[1-(4,6-Dimethyl-2-pyrimidinyl)-5-(hydr...

General Information

Structure

Molecular Formula

C₁₀H₁₃N₅O₂

Molecular Mass

235.24252

Exact Mass

235.10692468

Charge

InChI

InChI=1S/C10H13N5O2/c1-6-3-7(2)12-10(11-6)15-9(5-17)8(4-16)13-14-15/h3,16-17H,4-5H2,1-2H3

InChIKey

NKGVBMPTQCQDGF-UHFFFAOYSA-N

Canonic Smiles

OCc1c(CO)nnn1c1nc(C)cc(n1)C

Isomeric Smiles

n1(nnc(c1CO)CO)c1nc(cc(n1)C)C

Calculated Properties

JChem

Acid pKa

13.501572

H Acceptors

H Donor

LogD (pH = 5.5)

-0.8370231

LogD (pH = 7.4)

-0.8370224

Log P

-0.83702207

Molar Refractivity

61.5571

Polarizability

22.612188

Polar Surface Area

96.95

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

[3-(4,6-dimethylpyrimidin-2-yl)-5-(hydroxymethyl)-1,2,3-triazol-4-yl]methanol [1-(4,6-dimethylpyrimidin-2-yl)-5-(hydroxymethyl)-1,2,3-triazol-4-yl]methanol

Synonyms

[1-(4,6-Dimethyl-2-pyrimidinyl)-5-(hydroxymethyl)-1H-1,2,3-triazol-4-yl]methanol4,5-Bis(hydroxymethyl)-1-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,3-triazole[1-(4,6-Dimethylpyrimidin-2-yl)-5-(hydroxymethyl)-1H-1,2,3-triazol-4-yl]methanol

IUPAC name

[1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)-1H-1,2,3-triazol-5-yl]methanol [1-(4,6-dimethylpyrimidin-2-yl)-5-(hydroxymethyl)-1H-1,2,3-triazol-4-yl]methanol

Names and Identifiers

Registration numbers

PubChem CID

2763713

PubChem SID

162045677

MDL Number

MFCD06200948

Registration numbers