4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-1H-pyrimidin-6-one

C13H7ClF3N5O — CID 136947836

IUPAC4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2c(-n3cc(C(F)F)nn3)ccc(Cl)c2F)nc[nH]1
InChIInChI=1S/C13H7ClF3N5O/c14-6-1-2-9(22-4-8(13(16)17)20-21-22)11(12(6)15)7-3-10(23)19-5-18-7/h1-5,13H,(H,18,19,23)
InChIKeyYFZATFZRQQVTQK-UHFFFAOYSA-N
MW341.68 g/mol
LogP2.75
Rot. Bonds3

About 4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-1H-pyrimidin-6-one

4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-1H-pyrimidin-6-one (PubChem CID 136947836) has the molecular formula C13H7ClF3N5O and a molecular weight of 341.68 g/mol. Its IUPAC name is 4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-1H-pyrimidin-6-one
PubChem CID136947836
Molecular FormulaC13H7ClF3N5O
Molecular Weight341.68 g/mol
Exact Mass341.03
IUPAC Name4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2c(-n3cc(C(F)F)nn3)ccc(Cl)c2F)nc[nH]1
InChIInChI=1S/C13H7ClF3N5O/c14-6-1-2-9(22-4-8(13(16)17)20-21-22)11(12(6)15)7-3-10(23)19-5-18-7/h1-5,13H,(H,18,19,23)
InChIKeyYFZATFZRQQVTQK-UHFFFAOYSA-N
XLogP2.75
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.68
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-1H-pyrimidin-6-one (CID 136947836) is 4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-1H-pyrimidin-6-one is O=c1cc(-c2c(-n3cc(C(F)F)nn3)ccc(Cl)c2F)nc[nH]1.
What is the InChIKey of 4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-1H-pyrimidin-6-one?
The InChIKey is YFZATFZRQQVTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3N5O/c14-6-1-2-9(22-4-8(13(16)17)20-21-22)11(12(6)15)7-3-10(23)19-5-18-7/h1-5,13H,(H,18,19,23).
What are the key properties of 4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-1H-pyrimidin-6-one?
4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-1H-pyrimidin-6-one has a molecular weight of 341.68 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136947836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).