4-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one

C13H9ClFN5O — CID 136969570

IUPAC4-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cc(CF)nn2)nc[nH]1
InChIInChI=1S/C13H9ClFN5O/c14-8-1-2-12(20-6-9(5-15)18-19-20)10(3-8)11-4-13(21)17-7-16-11/h1-4,6-7H,5H2,(H,16,17,21)
InChIKeyOAEDTFURXBURFW-UHFFFAOYSA-N
MW305.70 g/mol
LogP2.14
Rot. Bonds3

About 4-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one

4-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one (PubChem CID 136969570) has the molecular formula C13H9ClFN5O and a molecular weight of 305.70 g/mol. Its IUPAC name is 4-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
PubChem CID136969570
Molecular FormulaC13H9ClFN5O
Molecular Weight305.70 g/mol
Exact Mass305.05
IUPAC Name4-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cc(CF)nn2)nc[nH]1
InChIInChI=1S/C13H9ClFN5O/c14-8-1-2-12(20-6-9(5-15)18-19-20)10(3-8)11-4-13(21)17-7-16-11/h1-4,6-7H,5H2,(H,16,17,21)
InChIKeyOAEDTFURXBURFW-UHFFFAOYSA-N
XLogP2.14
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.70
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one (CID 136969570) is 4-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one is O=c1cc(-c2cc(Cl)ccc2-n2cc(CF)nn2)nc[nH]1.
What is the InChIKey of 4-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The InChIKey is OAEDTFURXBURFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN5O/c14-8-1-2-12(20-6-9(5-15)18-19-20)10(3-8)11-4-13(21)17-7-16-11/h1-4,6-7H,5H2,(H,16,17,21).
What are the key properties of 4-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
4-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one has a molecular weight of 305.70 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136969570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).