5-[(3-chloro-2-methylphenoxy)methyl]-6-fluoro-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C19H14ClFN4O2 — CID 58448027

IUPAC5-[(3-chloro-2-methylphenoxy)methyl]-6-fluoro-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(Cl)cccc1OCc1nc2nc(-c3ccccc3)[nH]n2c(=O)c1F
InChIInChI=1S/C19H14ClFN4O2/c1-11-13(20)8-5-9-15(11)27-10-14-16(21)18(26)25-19(22-14)23-17(24-25)12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,22,23,24)
InChIKeyOFZJFWPKOHVKCU-UHFFFAOYSA-N
MW384.80 g/mol
LogP3.76
Rot. Bonds4

About 5-[(3-chloro-2-methylphenoxy)methyl]-6-fluoro-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(3-chloro-2-methylphenoxy)methyl]-6-fluoro-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58448027) has the molecular formula C19H14ClFN4O2 and a molecular weight of 384.80 g/mol. Its IUPAC name is 5-[(3-chloro-2-methylphenoxy)methyl]-6-fluoro-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3-chloro-2-methylphenoxy)methyl]-6-fluoro-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58448027
Molecular FormulaC19H14ClFN4O2
Molecular Weight384.80 g/mol
Exact Mass384.08
IUPAC Name5-[(3-chloro-2-methylphenoxy)methyl]-6-fluoro-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(Cl)cccc1OCc1nc2nc(-c3ccccc3)[nH]n2c(=O)c1F
InChIInChI=1S/C19H14ClFN4O2/c1-11-13(20)8-5-9-15(11)27-10-14-16(21)18(26)25-19(22-14)23-17(24-25)12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,22,23,24)
InChIKeyOFZJFWPKOHVKCU-UHFFFAOYSA-N
XLogP3.76
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.80
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-methylphenoxy)methyl]-6-fluoro-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(3-chloro-2-methylphenoxy)methyl]-6-fluoro-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58448027) is 5-[(3-chloro-2-methylphenoxy)methyl]-6-fluoro-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(3-chloro-2-methylphenoxy)methyl]-6-fluoro-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(3-chloro-2-methylphenoxy)methyl]-6-fluoro-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1c(Cl)cccc1OCc1nc2nc(-c3ccccc3)[nH]n2c(=O)c1F.
What is the InChIKey of 5-[(3-chloro-2-methylphenoxy)methyl]-6-fluoro-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OFZJFWPKOHVKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O2/c1-11-13(20)8-5-9-15(11)27-10-14-16(21)18(26)25-19(22-14)23-17(24-25)12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,22,23,24).
What are the key properties of 5-[(3-chloro-2-methylphenoxy)methyl]-6-fluoro-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(3-chloro-2-methylphenoxy)methyl]-6-fluoro-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 384.80 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-methylphenoxy)methyl]-6-fluoro-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58448027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).