[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-[5-(1,2,4-triazol-1-yl)pyrimidin-4-yl]methanone

C15H9F2N5O2 — CID 72736667

IUPAC[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-[5-(1,2,4-triazol-1-yl)pyrimidin-4-yl]methanone
SMILESO=C(c1ncncc1-n1cncn1)[C@@]1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C15H9F2N5O2/c16-9-1-2-10(11(17)3-9)15(5-24-15)14(23)13-12(4-18-6-20-13)22-8-19-7-21-22/h1-4,6-8H,5H2/t15-/m0/s1
InChIKeyDRYQCEDTBMNLNQ-HNNXBMFYSA-N
MW329.27 g/mol
LogP1.44
Rot. Bonds4

About [(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-[5-(1,2,4-triazol-1-yl)pyrimidin-4-yl]methanone

[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-[5-(1,2,4-triazol-1-yl)pyrimidin-4-yl]methanone (PubChem CID 72736667) has the molecular formula C15H9F2N5O2 and a molecular weight of 329.27 g/mol. Its IUPAC name is [(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-[5-(1,2,4-triazol-1-yl)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-[5-(1,2,4-triazol-1-yl)pyrimidin-4-yl]methanone
PubChem CID72736667
Molecular FormulaC15H9F2N5O2
Molecular Weight329.27 g/mol
Exact Mass329.07
IUPAC Name[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-[5-(1,2,4-triazol-1-yl)pyrimidin-4-yl]methanone
SMILESO=C(c1ncncc1-n1cncn1)[C@@]1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C15H9F2N5O2/c16-9-1-2-10(11(17)3-9)15(5-24-15)14(23)13-12(4-18-6-20-13)22-8-19-7-21-22/h1-4,6-8H,5H2/t15-/m0/s1
InChIKeyDRYQCEDTBMNLNQ-HNNXBMFYSA-N
XLogP1.44
TPSA86.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-(5-fluoropyrimidin-4-yl)methanone
CID 72736660
[2-(2,4-Difluorophenyl)oxiran-2-yl]-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone
CID 88120477
[2-(2,4-Difluorophenyl)oxiran-2-yl]-(5-fluoropyrimidin-4-yl)methanone
CID 102229686
[2-(2,4-Difluorophenyl)oxiran-2-yl]-[5-(1,2,4-triazol-1-yl)pyrimidin-4-yl]methanone
CID 102229691

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-[5-(1,2,4-triazol-1-yl)pyrimidin-4-yl]methanone?
The IUPAC name of [(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-[5-(1,2,4-triazol-1-yl)pyrimidin-4-yl]methanone (CID 72736667) is [(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-[5-(1,2,4-triazol-1-yl)pyrimidin-4-yl]methanone.
What is the SMILES notation for [(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-[5-(1,2,4-triazol-1-yl)pyrimidin-4-yl]methanone?
The canonical SMILES for [(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-[5-(1,2,4-triazol-1-yl)pyrimidin-4-yl]methanone is O=C(c1ncncc1-n1cncn1)[C@@]1(c2ccc(F)cc2F)CO1.
What is the InChIKey of [(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-[5-(1,2,4-triazol-1-yl)pyrimidin-4-yl]methanone?
The InChIKey is DRYQCEDTBMNLNQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H9F2N5O2/c16-9-1-2-10(11(17)3-9)15(5-24-15)14(23)13-12(4-18-6-20-13)22-8-19-7-21-22/h1-4,6-8H,5H2/t15-/m0/s1.
What are the key properties of [(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-[5-(1,2,4-triazol-1-yl)pyrimidin-4-yl]methanone?
[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-[5-(1,2,4-triazol-1-yl)pyrimidin-4-yl]methanone has a molecular weight of 329.27 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-[5-(1,2,4-triazol-1-yl)pyrimidin-4-yl]methanone is sourced from PubChem (CID 72736667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).