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

C12H14F3N5O — CID 68718763

IUPAC5-methyl-4-(1,2,4-triazol-1-yl)-6-(5,5,5-trifluoropentoxy)pyrimidine
SMILESCc1c(OCCCCC(F)(F)F)ncnc1-n1cncn1
InChIInChI=1S/C12H14F3N5O/c1-9-10(20-8-16-6-19-20)17-7-18-11(9)21-5-3-2-4-12(13,14)15/h6-8H,2-5H2,1H3
InChIKeyZSNFCTIILABFNV-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.48
Rot. Bonds6

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

5-methyl-4-(1,2,4-triazol-1-yl)-6-(5,5,5-trifluoropentoxy)pyrimidine (PubChem CID 68718763) has the molecular formula C12H14F3N5O and a molecular weight of 301.27 g/mol. Its IUPAC name is 5-methyl-4-(1,2,4-triazol-1-yl)-6-(5,5,5-trifluoropentoxy)pyrimidine.

Molecular Properties

Compound Name5-methyl-4-(1,2,4-triazol-1-yl)-6-(5,5,5-trifluoropentoxy)pyrimidine
PubChem CID68718763
Molecular FormulaC12H14F3N5O
Molecular Weight301.27 g/mol
Exact Mass301.12
IUPAC Name5-methyl-4-(1,2,4-triazol-1-yl)-6-(5,5,5-trifluoropentoxy)pyrimidine
SMILESCc1c(OCCCCC(F)(F)F)ncnc1-n1cncn1
InChIInChI=1S/C12H14F3N5O/c1-9-10(20-8-16-6-19-20)17-7-18-11(9)21-5-3-2-4-12(13,14)15/h6-8H,2-5H2,1H3
InChIKeyZSNFCTIILABFNV-UHFFFAOYSA-N
XLogP2.48
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(1,2,4-triazol-1-yl)-6-(5,5,5-trifluoropentoxy)pyrimidine?
The IUPAC name of 5-methyl-4-(1,2,4-triazol-1-yl)-6-(5,5,5-trifluoropentoxy)pyrimidine (CID 68718763) is 5-methyl-4-(1,2,4-triazol-1-yl)-6-(5,5,5-trifluoropentoxy)pyrimidine.
What is the SMILES notation for 5-methyl-4-(1,2,4-triazol-1-yl)-6-(5,5,5-trifluoropentoxy)pyrimidine?
The canonical SMILES for 5-methyl-4-(1,2,4-triazol-1-yl)-6-(5,5,5-trifluoropentoxy)pyrimidine is Cc1c(OCCCCC(F)(F)F)ncnc1-n1cncn1.
What is the InChIKey of 5-methyl-4-(1,2,4-triazol-1-yl)-6-(5,5,5-trifluoropentoxy)pyrimidine?
The InChIKey is ZSNFCTIILABFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O/c1-9-10(20-8-16-6-19-20)17-7-18-11(9)21-5-3-2-4-12(13,14)15/h6-8H,2-5H2,1H3.
What are the key properties of 5-methyl-4-(1,2,4-triazol-1-yl)-6-(5,5,5-trifluoropentoxy)pyrimidine?
5-methyl-4-(1,2,4-triazol-1-yl)-6-(5,5,5-trifluoropentoxy)pyrimidine has a molecular weight of 301.27 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(1,2,4-triazol-1-yl)-6-(5,5,5-trifluoropentoxy)pyrimidine is sourced from PubChem (CID 68718763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).