5-[2-(2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-ethylpyrimidine

C15H13F2N5 — CID 50964536

IUPAC5-[2-(2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-ethylpyrimidine
SMILESCCc1ncc(-c2nc(C)nn2-c2cc(F)ccc2F)cn1
InChIInChI=1S/C15H13F2N5/c1-3-14-18-7-10(8-19-14)15-20-9(2)21-22(15)13-6-11(16)4-5-12(13)17/h4-8H,3H2,1-2H3
InChIKeyXGBBQEOZHZYTPL-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.87
Rot. Bonds3

About 5-[2-(2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-ethylpyrimidine

5-[2-(2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-ethylpyrimidine (PubChem CID 50964536) has the molecular formula C15H13F2N5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 5-[2-(2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-ethylpyrimidine.

Molecular Properties

Compound Name5-[2-(2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-ethylpyrimidine
PubChem CID50964536
Molecular FormulaC15H13F2N5
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name5-[2-(2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-ethylpyrimidine
SMILESCCc1ncc(-c2nc(C)nn2-c2cc(F)ccc2F)cn1
InChIInChI=1S/C15H13F2N5/c1-3-14-18-7-10(8-19-14)15-20-9(2)21-22(15)13-6-11(16)4-5-12(13)17/h4-8H,3H2,1-2H3
InChIKeyXGBBQEOZHZYTPL-UHFFFAOYSA-N
XLogP2.87
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-difluorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421480
5-(4-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-1,2,4-triazole
CID 14531280
2-(2,5-difluorophenyl)-5-methyl-4H-1,2,4-triazol-3-one
CID 137284982
N-ethyl-5-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine
CID 72837529
3-(butylaminomethyl)-1-(2,5-difluorophenyl)-6-methylpyridazin-4-one
CID 82421607
N-[[2-(2,5-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 46993845
N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluorophenyl]methyl]ethanamine
CID 61347111
6-(2,4-difluorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 141272180
2-[2-[[2-(2,5-difluorophenyl)pyrazol-3-yl]methyl]-1-ethylbenzimidazol-5-yl]-5-methyl-1,3-oxazole
CID 22380016
3-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-fluoroquinoline
CID 155911122
4-but-1-en-2-yl-1-(2,5-difluorophenyl)triazole
CID 140879668
(1R)-1-[3-(2,5-difluorophenyl)imidazol-4-yl]propan-1-amine
CID 104941719

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-ethylpyrimidine?
The IUPAC name of 5-[2-(2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-ethylpyrimidine (CID 50964536) is 5-[2-(2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-ethylpyrimidine.
What is the SMILES notation for 5-[2-(2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-ethylpyrimidine?
The canonical SMILES for 5-[2-(2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-ethylpyrimidine is CCc1ncc(-c2nc(C)nn2-c2cc(F)ccc2F)cn1.
What is the InChIKey of 5-[2-(2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-ethylpyrimidine?
The InChIKey is XGBBQEOZHZYTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N5/c1-3-14-18-7-10(8-19-14)15-20-9(2)21-22(15)13-6-11(16)4-5-12(13)17/h4-8H,3H2,1-2H3.
What are the key properties of 5-[2-(2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-ethylpyrimidine?
5-[2-(2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-ethylpyrimidine has a molecular weight of 301.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-ethylpyrimidine is sourced from PubChem (CID 50964536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).