6-tert-butyl-5-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C15H15FN4O — CID 134439330

IUPAC6-tert-butyl-5-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1c(-c2ccc(F)cc2)nc2nc[nH]n2c1=O
InChIInChI=1S/C15H15FN4O/c1-15(2,3)11-12(9-4-6-10(16)7-5-9)19-14-17-8-18-20(14)13(11)21/h4-8H,1-3H3,(H,17,18,19)
InChIKeyOHFGTUPOSKDEIP-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.52
Rot. Bonds1

About 6-tert-butyl-5-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-tert-butyl-5-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 134439330) has the molecular formula C15H15FN4O and a molecular weight of 286.31 g/mol. Its IUPAC name is 6-tert-butyl-5-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-tert-butyl-5-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID134439330
Molecular FormulaC15H15FN4O
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC Name6-tert-butyl-5-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1c(-c2ccc(F)cc2)nc2nc[nH]n2c1=O
InChIInChI=1S/C15H15FN4O/c1-15(2,3)11-12(9-4-6-10(16)7-5-9)19-14-17-8-18-20(14)13(11)21/h4-8H,1-3H3,(H,17,18,19)
InChIKeyOHFGTUPOSKDEIP-UHFFFAOYSA-N
XLogP2.52
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-tert-butyl-5-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 134439330) is 6-tert-butyl-5-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-tert-butyl-5-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-tert-butyl-5-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)(C)c1c(-c2ccc(F)cc2)nc2nc[nH]n2c1=O.
What is the InChIKey of 6-tert-butyl-5-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OHFGTUPOSKDEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O/c1-15(2,3)11-12(9-4-6-10(16)7-5-9)19-14-17-8-18-20(14)13(11)21/h4-8H,1-3H3,(H,17,18,19).
What are the key properties of 6-tert-butyl-5-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-tert-butyl-5-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 286.31 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134439330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).