5-methyl-4-(2,2,4,4,4-pentafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine

C11H10F5N5O — CID 68718697

IUPAC5-methyl-4-(2,2,4,4,4-pentafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCc1c(OCC(F)(F)CC(F)(F)F)ncnc1-n1cncn1
InChIInChI=1S/C11H10F5N5O/c1-7-8(21-6-17-4-20-21)18-5-19-9(7)22-3-10(12,13)2-11(14,15)16/h4-6H,2-3H2,1H3
InChIKeyAHNDTZGLJFGHMQ-UHFFFAOYSA-N
MW323.23 g/mol
LogP2.33
Rot. Bonds5

About 5-methyl-4-(2,2,4,4,4-pentafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine

5-methyl-4-(2,2,4,4,4-pentafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 68718697) has the molecular formula C11H10F5N5O and a molecular weight of 323.23 g/mol. Its IUPAC name is 5-methyl-4-(2,2,4,4,4-pentafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name5-methyl-4-(2,2,4,4,4-pentafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID68718697
Molecular FormulaC11H10F5N5O
Molecular Weight323.23 g/mol
Exact Mass323.08
IUPAC Name5-methyl-4-(2,2,4,4,4-pentafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCc1c(OCC(F)(F)CC(F)(F)F)ncnc1-n1cncn1
InChIInChI=1S/C11H10F5N5O/c1-7-8(21-6-17-4-20-21)18-5-19-9(7)22-3-10(12,13)2-11(14,15)16/h4-6H,2-3H2,1H3
InChIKeyAHNDTZGLJFGHMQ-UHFFFAOYSA-N
XLogP2.33
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(2,2,4,4,4-pentafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 5-methyl-4-(2,2,4,4,4-pentafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (CID 68718697) is 5-methyl-4-(2,2,4,4,4-pentafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 5-methyl-4-(2,2,4,4,4-pentafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 5-methyl-4-(2,2,4,4,4-pentafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is Cc1c(OCC(F)(F)CC(F)(F)F)ncnc1-n1cncn1.
What is the InChIKey of 5-methyl-4-(2,2,4,4,4-pentafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is AHNDTZGLJFGHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F5N5O/c1-7-8(21-6-17-4-20-21)18-5-19-9(7)22-3-10(12,13)2-11(14,15)16/h4-6H,2-3H2,1H3.
What are the key properties of 5-methyl-4-(2,2,4,4,4-pentafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
5-methyl-4-(2,2,4,4,4-pentafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 323.23 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(2,2,4,4,4-pentafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 68718697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).