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

C13H8ClF2N5O — CID 136947812

IUPAC4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)nc[nH]1
InChIInChI=1S/C13H8ClF2N5O/c14-7-1-2-11(21-5-10(13(15)16)19-20-21)8(3-7)9-4-12(22)18-6-17-9/h1-6,13H,(H,17,18,22)
InChIKeyHEFNURPWYUNSFY-UHFFFAOYSA-N
MW323.69 g/mol
LogP2.61
Rot. Bonds3

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

4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one (PubChem CID 136947812) has the molecular formula C13H8ClF2N5O and a molecular weight of 323.69 g/mol. Its IUPAC name is 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
PubChem CID136947812
Molecular FormulaC13H8ClF2N5O
Molecular Weight323.69 g/mol
Exact Mass323.04
IUPAC Name4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)nc[nH]1
InChIInChI=1S/C13H8ClF2N5O/c14-7-1-2-11(21-5-10(13(15)16)19-20-21)8(3-7)9-4-12(22)18-6-17-9/h1-6,13H,(H,17,18,22)
InChIKeyHEFNURPWYUNSFY-UHFFFAOYSA-N
XLogP2.61
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.69
LogP ≤ 52.61
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-(difluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one (CID 136947812) is 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one is O=c1cc(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)nc[nH]1.
What is the InChIKey of 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The InChIKey is HEFNURPWYUNSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2N5O/c14-7-1-2-11(21-5-10(13(15)16)19-20-21)8(3-7)9-4-12(22)18-6-17-9/h1-6,13H,(H,17,18,22).
What are the key properties of 4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one has a molecular weight of 323.69 g/mol, XLogP of 2.61, 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-(difluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136947812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).