2-benzyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol

C14H19N3O2 — CID 79450172

IUPAC2-benzyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
SMILESCn1ncnc1CC(CO)(CO)Cc1ccccc1
InChIInChI=1S/C14H19N3O2/c1-17-13(15-11-16-17)8-14(9-18,10-19)7-12-5-3-2-4-6-12/h2-6,11,18-19H,7-10H2,1H3
InChIKeyIWXGIVGGCVQTKY-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.57
Rot. Bonds6

About 2-benzyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol

2-benzyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol (PubChem CID 79450172) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-benzyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-benzyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
PubChem CID79450172
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-benzyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
SMILESCn1ncnc1CC(CO)(CO)Cc1ccccc1
InChIInChI=1S/C14H19N3O2/c1-17-13(15-11-16-17)8-14(9-18,10-19)7-12-5-3-2-4-6-12/h2-6,11,18-19H,7-10H2,1H3
InChIKeyIWXGIVGGCVQTKY-UHFFFAOYSA-N
XLogP0.57
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Phenyl 4,4-dimethyl-2-(1,2,4-triazol-1-yl)-pentan-3-ol
CID 12941291
(1S)-2-phenyl-1-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethanol
CID 72929312
8-fluoro-8-methyl-1-phenyl-5-(1H-1,2,4-triazol-5-yl)nonan-3-ol
CID 23067698
4,4-Difluoro-1-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-4-phenylbutan-1-ol
CID 66815884
[(1R,2S)-2-[2-[3-(difluoromethyl)-5-methyl-1,2,4-triazol-1-yl]ethyl]-2-phenylcyclopropyl]methanol
CID 67980425
3-[Fluoro-(3-phenyloxetan-3-yl)methyl]-4-methyl-1,2,4-triazole
CID 151398973
2,2-Dimethyl-7-phenyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
CID 13371236
1-(2,5-Difluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanol
CID 65600151
1-(4-Fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanol
CID 65600353
1-(2,4-Difluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanol
CID 65600358
1-(4-Fluoro-3-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanol
CID 65600362
1-(2,6-Difluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanol
CID 65600558

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol?
The IUPAC name of 2-benzyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol (CID 79450172) is 2-benzyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-benzyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol?
The canonical SMILES for 2-benzyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol is Cn1ncnc1CC(CO)(CO)Cc1ccccc1.
What is the InChIKey of 2-benzyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol?
The InChIKey is IWXGIVGGCVQTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-17-13(15-11-16-17)8-14(9-18,10-19)7-12-5-3-2-4-6-12/h2-6,11,18-19H,7-10H2,1H3.
What are the key properties of 2-benzyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol?
2-benzyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol has a molecular weight of 261.32 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol is sourced from PubChem (CID 79450172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).