5-ethyl-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine

C12H11F6N5O — CID 87547370

IUPAC5-ethyl-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCCc1c(OCC(F)(F)C(F)C(F)(F)F)ncnc1-n1cncn1
InChIInChI=1S/C12H11F6N5O/c1-2-7-8(23-6-19-4-22-23)20-5-21-9(7)24-3-11(14,15)10(13)12(16,17)18/h4-6,10H,2-3H2,1H3
InChIKeyGGSDACKTKNOGID-UHFFFAOYSA-N
MW355.24 g/mol
LogP2.53
Rot. Bonds6

About 5-ethyl-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine

5-ethyl-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 87547370) has the molecular formula C12H11F6N5O and a molecular weight of 355.24 g/mol. Its IUPAC name is 5-ethyl-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name5-ethyl-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID87547370
Molecular FormulaC12H11F6N5O
Molecular Weight355.24 g/mol
Exact Mass355.09
IUPAC Name5-ethyl-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCCc1c(OCC(F)(F)C(F)C(F)(F)F)ncnc1-n1cncn1
InChIInChI=1S/C12H11F6N5O/c1-2-7-8(23-6-19-4-22-23)20-5-21-9(7)24-3-11(14,15)10(13)12(16,17)18/h4-6,10H,2-3H2,1H3
InChIKeyGGSDACKTKNOGID-UHFFFAOYSA-N
XLogP2.53
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,2,3,4,4,4-Hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 46931700
1,1,1,3,3-Pentafluoro-4-[5-methyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxybutan-2-ol
CID 68718144
5-Methyl-4-(2,2,4,4,4-pentafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 68718697
5-Methyl-4-(1,2,4-triazol-1-yl)-6-(5,5,5-trifluoropentoxy)pyrimidine
CID 68718763
5-Methyl-4-(2,2,4,4,4-pentafluoro-3-methoxybutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 68733783
5-Propan-2-yl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 70842763
5-Tert-butyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 70842766
5-Methyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 70842872
2-Methyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 70842873
5-Ethyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 70842874
4-(3,4,4,4-Tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine-5-carbonitrile
CID 70842875
4-(2,2,3,4,4,4-Hexafluorobutoxy)-2-methyl-6-(1,2,4-triazol-1-yl)pyrimidine
CID 87546177

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 5-ethyl-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (CID 87547370) is 5-ethyl-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 5-ethyl-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 5-ethyl-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is CCc1c(OCC(F)(F)C(F)C(F)(F)F)ncnc1-n1cncn1.
What is the InChIKey of 5-ethyl-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is GGSDACKTKNOGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F6N5O/c1-2-7-8(23-6-19-4-22-23)20-5-21-9(7)24-3-11(14,15)10(13)12(16,17)18/h4-6,10H,2-3H2,1H3.
What are the key properties of 5-ethyl-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
5-ethyl-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 355.24 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 87547370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).