5-methyl-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)-6-(1,2,4-triazol-1-yl)pyrimidine

C12H9F8N5O — CID 87546444

IUPAC5-methyl-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCc1c(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)ncnc1-n1cncn1
InChIInChI=1S/C12H9F8N5O/c1-6-7(25-5-21-3-24-25)22-4-23-8(6)26-2-10(15,16)12(19,20)11(17,18)9(13)14/h3-5,9H,2H2,1H3
InChIKeyJJZORDMPABIJEA-UHFFFAOYSA-N
MW391.22 g/mol
LogP2.92
Rot. Bonds7

About 5-methyl-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)-6-(1,2,4-triazol-1-yl)pyrimidine

5-methyl-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 87546444) has the molecular formula C12H9F8N5O and a molecular weight of 391.22 g/mol. Its IUPAC name is 5-methyl-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name5-methyl-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID87546444
Molecular FormulaC12H9F8N5O
Molecular Weight391.22 g/mol
Exact Mass391.07
IUPAC Name5-methyl-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCc1c(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)ncnc1-n1cncn1
InChIInChI=1S/C12H9F8N5O/c1-6-7(25-5-21-3-24-25)22-4-23-8(6)26-2-10(15,16)12(19,20)11(17,18)9(13)14/h3-5,9H,2H2,1H3
InChIKeyJJZORDMPABIJEA-UHFFFAOYSA-N
XLogP2.92
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 5-methyl-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (CID 87546444) is 5-methyl-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 5-methyl-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 5-methyl-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is Cc1c(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)ncnc1-n1cncn1.
What is the InChIKey of 5-methyl-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is JJZORDMPABIJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F8N5O/c1-6-7(25-5-21-3-24-25)22-4-23-8(6)26-2-10(15,16)12(19,20)11(17,18)9(13)14/h3-5,9H,2H2,1H3.
What are the key properties of 5-methyl-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
5-methyl-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)-6-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 391.22 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 87546444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).