5-[1-[(4,4-difluorooxolan-2-yl)methyl]triazol-4-yl]-2-methylpyrimidine

C12H13F2N5O — CID 166400278

IUPAC5-[1-[(4,4-difluorooxolan-2-yl)methyl]triazol-4-yl]-2-methylpyrimidine
SMILESCc1ncc(-c2cn(CC3CC(F)(F)CO3)nn2)cn1
InChIInChI=1S/C12H13F2N5O/c1-8-15-3-9(4-16-8)11-6-19(18-17-11)5-10-2-12(13,14)7-20-10/h3-4,6,10H,2,5,7H2,1H3
InChIKeyGJOVKCKFJQLHDO-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.47
Rot. Bonds3

About 5-[1-[(4,4-difluorooxolan-2-yl)methyl]triazol-4-yl]-2-methylpyrimidine

5-[1-[(4,4-difluorooxolan-2-yl)methyl]triazol-4-yl]-2-methylpyrimidine (PubChem CID 166400278) has the molecular formula C12H13F2N5O and a molecular weight of 281.27 g/mol. Its IUPAC name is 5-[1-[(4,4-difluorooxolan-2-yl)methyl]triazol-4-yl]-2-methylpyrimidine.

Molecular Properties

Compound Name5-[1-[(4,4-difluorooxolan-2-yl)methyl]triazol-4-yl]-2-methylpyrimidine
PubChem CID166400278
Molecular FormulaC12H13F2N5O
Molecular Weight281.27 g/mol
Exact Mass281.11
IUPAC Name5-[1-[(4,4-difluorooxolan-2-yl)methyl]triazol-4-yl]-2-methylpyrimidine
SMILESCc1ncc(-c2cn(CC3CC(F)(F)CO3)nn2)cn1
InChIInChI=1S/C12H13F2N5O/c1-8-15-3-9(4-16-8)11-6-19(18-17-11)5-10-2-12(13,14)7-20-10/h3-4,6,10H,2,5,7H2,1H3
InChIKeyGJOVKCKFJQLHDO-UHFFFAOYSA-N
XLogP1.47
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-2-fluoro-3-methylpyridine
CID 167892540
5-cyclopropyl-2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylpyridine
CID 164858461
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole
CID 164857728
2-[1-[(5,5-difluorooxan-2-yl)methyl]triazol-4-yl]-6-(trifluoromethyl)pyridine
CID 154845951
CID 164857434
CID 164857434
1-(cyclopropylmethyl)-4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]triazole
CID 170762993
5-[1-(3-fluoro-4-methylphenyl)triazol-4-yl]-2-methylpyrimidine
CID 155276389
3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-2-fluoro-5-methylpyridine
CID 167909354
2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methyl-5-[3-(triazol-1-yl)prop-1-ynyl]pyridine
CID 170763187
4-(3-bromo-4-fluorophenyl)-1-[[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl]triazole
CID 167844309
1-[(2S)-2-[[4-(2-pyridin-2-ylpyrimidin-5-yl)triazol-1-yl]methyl]morpholin-4-yl]ethanone
CID 97144650
4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole
CID 164857452

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4,4-difluorooxolan-2-yl)methyl]triazol-4-yl]-2-methylpyrimidine?
The IUPAC name of 5-[1-[(4,4-difluorooxolan-2-yl)methyl]triazol-4-yl]-2-methylpyrimidine (CID 166400278) is 5-[1-[(4,4-difluorooxolan-2-yl)methyl]triazol-4-yl]-2-methylpyrimidine.
What is the SMILES notation for 5-[1-[(4,4-difluorooxolan-2-yl)methyl]triazol-4-yl]-2-methylpyrimidine?
The canonical SMILES for 5-[1-[(4,4-difluorooxolan-2-yl)methyl]triazol-4-yl]-2-methylpyrimidine is Cc1ncc(-c2cn(CC3CC(F)(F)CO3)nn2)cn1.
What is the InChIKey of 5-[1-[(4,4-difluorooxolan-2-yl)methyl]triazol-4-yl]-2-methylpyrimidine?
The InChIKey is GJOVKCKFJQLHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5O/c1-8-15-3-9(4-16-8)11-6-19(18-17-11)5-10-2-12(13,14)7-20-10/h3-4,6,10H,2,5,7H2,1H3.
What are the key properties of 5-[1-[(4,4-difluorooxolan-2-yl)methyl]triazol-4-yl]-2-methylpyrimidine?
5-[1-[(4,4-difluorooxolan-2-yl)methyl]triazol-4-yl]-2-methylpyrimidine has a molecular weight of 281.27 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4,4-difluorooxolan-2-yl)methyl]triazol-4-yl]-2-methylpyrimidine is sourced from PubChem (CID 166400278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).