4-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine

C13H7F4N5 — CID 3239447

IUPAC4-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESFc1ccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)cc1
InChIInChI=1S/C13H7F4N5/c14-9-3-1-8(2-4-9)10-5-11(13(15,16)17)21-12(20-10)22-7-18-6-19-22/h1-7H
InChIKeyVMMFOWIYJZIKTH-UHFFFAOYSA-N
MW309.23 g/mol
LogP2.88
Rot. Bonds2

About 4-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine

4-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine (PubChem CID 3239447) has the molecular formula C13H7F4N5 and a molecular weight of 309.23 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine
PubChem CID3239447
Molecular FormulaC13H7F4N5
Molecular Weight309.23 g/mol
Exact Mass309.06
IUPAC Name4-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESFc1ccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)cc1
InChIInChI=1S/C13H7F4N5/c14-9-3-1-8(2-4-9)10-5-11(13(15,16)17)21-12(20-10)22-7-18-6-19-22/h1-7H
InChIKeyVMMFOWIYJZIKTH-UHFFFAOYSA-N
XLogP2.88
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine (CID 3239447) is 4-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine is Fc1ccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is VMMFOWIYJZIKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4N5/c14-9-3-1-8(2-4-9)10-5-11(13(15,16)17)21-12(20-10)22-7-18-6-19-22/h1-7H.
What are the key properties of 4-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine?
4-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 309.23 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 3239447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).