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

C14H17F4N5O — CID 70842766

IUPAC5-tert-butyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCC(C)(C)c1c(OCCC(F)C(F)(F)F)ncnc1-n1cncn1
InChIInChI=1S/C14H17F4N5O/c1-13(2,3)10-11(23-8-19-6-22-23)20-7-21-12(10)24-5-4-9(15)14(16,17)18/h6-9H,4-5H2,1-3H3
InChIKeyODLDPTHWMOGANA-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.02
Rot. Bonds5

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

5-tert-butyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 70842766) has the molecular formula C14H17F4N5O and a molecular weight of 347.32 g/mol. Its IUPAC name is 5-tert-butyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID70842766
Molecular FormulaC14H17F4N5O
Molecular Weight347.32 g/mol
Exact Mass347.14
IUPAC Name5-tert-butyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCC(C)(C)c1c(OCCC(F)C(F)(F)F)ncnc1-n1cncn1
InChIInChI=1S/C14H17F4N5O/c1-13(2,3)10-11(23-8-19-6-22-23)20-7-21-12(10)24-5-4-9(15)14(16,17)18/h6-9H,4-5H2,1-3H3
InChIKeyODLDPTHWMOGANA-UHFFFAOYSA-N
XLogP3.02
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 5-tert-butyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (CID 70842766) is 5-tert-butyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 5-tert-butyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 5-tert-butyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is CC(C)(C)c1c(OCCC(F)C(F)(F)F)ncnc1-n1cncn1.
What is the InChIKey of 5-tert-butyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is ODLDPTHWMOGANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4N5O/c1-13(2,3)10-11(23-8-19-6-22-23)20-7-21-12(10)24-5-4-9(15)14(16,17)18/h6-9H,4-5H2,1-3H3.
What are the key properties of 5-tert-butyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
5-tert-butyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 347.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 70842766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).