5-propan-2-yl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine

C13H15F4N5O — CID 70842763

IUPAC5-propan-2-yl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCC(C)c1c(OCCC(F)C(F)(F)F)ncnc1-n1cncn1
InChIInChI=1S/C13H15F4N5O/c1-8(2)10-11(22-7-18-5-21-22)19-6-20-12(10)23-4-3-9(14)13(15,16)17/h5-9H,3-4H2,1-2H3
InChIKeyTYICRDTYQWGIJE-UHFFFAOYSA-N
MW333.29 g/mol
LogP2.85
Rot. Bonds6

About 5-propan-2-yl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine

5-propan-2-yl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 70842763) has the molecular formula C13H15F4N5O and a molecular weight of 333.29 g/mol. Its IUPAC name is 5-propan-2-yl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name5-propan-2-yl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID70842763
Molecular FormulaC13H15F4N5O
Molecular Weight333.29 g/mol
Exact Mass333.12
IUPAC Name5-propan-2-yl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCC(C)c1c(OCCC(F)C(F)(F)F)ncnc1-n1cncn1
InChIInChI=1S/C13H15F4N5O/c1-8(2)10-11(22-7-18-5-21-22)19-6-20-12(10)23-4-3-9(14)13(15,16)17/h5-9H,3-4H2,1-2H3
InChIKeyTYICRDTYQWGIJE-UHFFFAOYSA-N
XLogP2.85
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-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
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
5-Bromo-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 87546436
5-Methyl-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 87546444
5-Methyl-4-(2,2,3,3-tetrafluoropropoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 87547325
5-Ethyl-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 87547370

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 5-propan-2-yl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (CID 70842763) is 5-propan-2-yl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 5-propan-2-yl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 5-propan-2-yl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is CC(C)c1c(OCCC(F)C(F)(F)F)ncnc1-n1cncn1.
What is the InChIKey of 5-propan-2-yl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is TYICRDTYQWGIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4N5O/c1-8(2)10-11(22-7-18-5-21-22)19-6-20-12(10)23-4-3-9(14)13(15,16)17/h5-9H,3-4H2,1-2H3.
What are the key properties of 5-propan-2-yl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
5-propan-2-yl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 333.29 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 70842763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).