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

C19H14ClFN4O2 — CID 58448292

IUPAC5-[(3-chloro-2-methylphenoxy)methyl]-2-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(Cl)cccc1OCc1cc(=O)n2[nH]c(-c3ccccc3F)nc2n1
InChIInChI=1S/C19H14ClFN4O2/c1-11-14(20)6-4-8-16(11)27-10-12-9-17(26)25-19(22-12)23-18(24-25)13-5-2-3-7-15(13)21/h2-9H,10H2,1H3,(H,22,23,24)
InChIKeyYWSOKHCGBMJINH-UHFFFAOYSA-N
MW384.80 g/mol
LogP3.76
Rot. Bonds4

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

5-[(3-chloro-2-methylphenoxy)methyl]-2-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58448292) has the molecular formula C19H14ClFN4O2 and a molecular weight of 384.80 g/mol. Its IUPAC name is 5-[(3-chloro-2-methylphenoxy)methyl]-2-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3-chloro-2-methylphenoxy)methyl]-2-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58448292
Molecular FormulaC19H14ClFN4O2
Molecular Weight384.80 g/mol
Exact Mass384.08
IUPAC Name5-[(3-chloro-2-methylphenoxy)methyl]-2-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(Cl)cccc1OCc1cc(=O)n2[nH]c(-c3ccccc3F)nc2n1
InChIInChI=1S/C19H14ClFN4O2/c1-11-14(20)6-4-8-16(11)27-10-12-9-17(26)25-19(22-12)23-18(24-25)13-5-2-3-7-15(13)21/h2-9H,10H2,1H3,(H,22,23,24)
InChIKeyYWSOKHCGBMJINH-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]-2-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(3-chloro-2-methylphenoxy)methyl]-2-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58448292) is 5-[(3-chloro-2-methylphenoxy)methyl]-2-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(3-chloro-2-methylphenoxy)methyl]-2-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(3-chloro-2-methylphenoxy)methyl]-2-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1c(Cl)cccc1OCc1cc(=O)n2[nH]c(-c3ccccc3F)nc2n1.
What is the InChIKey of 5-[(3-chloro-2-methylphenoxy)methyl]-2-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YWSOKHCGBMJINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O2/c1-11-14(20)6-4-8-16(11)27-10-12-9-17(26)25-19(22-12)23-18(24-25)13-5-2-3-7-15(13)21/h2-9H,10H2,1H3,(H,22,23,24).
What are the key properties of 5-[(3-chloro-2-methylphenoxy)methyl]-2-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(3-chloro-2-methylphenoxy)methyl]-2-(2-fluorophenyl)-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]-2-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58448292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).