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

C12H13F4N5O — CID 70842874

IUPAC5-ethyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCCc1c(OCCC(F)C(F)(F)F)ncnc1-n1cncn1
InChIInChI=1S/C12H13F4N5O/c1-2-8-10(21-7-17-5-20-21)18-6-19-11(8)22-4-3-9(13)12(14,15)16/h5-7,9H,2-4H2,1H3
InChIKeyQAJHOLCXBCBUDO-UHFFFAOYSA-N
MW319.26 g/mol
LogP2.29
Rot. Bonds6

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

5-ethyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 70842874) has the molecular formula C12H13F4N5O and a molecular weight of 319.26 g/mol. Its IUPAC name is 5-ethyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name5-ethyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID70842874
Molecular FormulaC12H13F4N5O
Molecular Weight319.26 g/mol
Exact Mass319.11
IUPAC Name5-ethyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCCc1c(OCCC(F)C(F)(F)F)ncnc1-n1cncn1
InChIInChI=1S/C12H13F4N5O/c1-2-8-10(21-7-17-5-20-21)18-6-19-11(8)22-4-3-9(13)12(14,15)16/h5-7,9H,2-4H2,1H3
InChIKeyQAJHOLCXBCBUDO-UHFFFAOYSA-N
XLogP2.29
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 5-ethyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (CID 70842874) is 5-ethyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 5-ethyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 5-ethyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is CCc1c(OCCC(F)C(F)(F)F)ncnc1-n1cncn1.
What is the InChIKey of 5-ethyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is QAJHOLCXBCBUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4N5O/c1-2-8-10(21-7-17-5-20-21)18-6-19-11(8)22-4-3-9(13)12(14,15)16/h5-7,9H,2-4H2,1H3.
What are the key properties of 5-ethyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
5-ethyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 319.26 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 70842874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).