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

C20H17ClN4O3 — CID 58447977

IUPAC5-[[3-chloro-2-(methoxymethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOCc1c(Cl)cccc1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C20H17ClN4O3/c1-27-12-15-16(21)8-5-9-17(15)28-11-14-10-18(26)25-20(22-14)23-19(24-25)13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,22,23,24)
InChIKeyKGAJZILTSVGCHO-UHFFFAOYSA-N
MW396.83 g/mol
LogP3.46
Rot. Bonds6

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

5-[[3-chloro-2-(methoxymethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58447977) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is 5-[[3-chloro-2-(methoxymethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[3-chloro-2-(methoxymethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58447977
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name5-[[3-chloro-2-(methoxymethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOCc1c(Cl)cccc1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C20H17ClN4O3/c1-27-12-15-16(21)8-5-9-17(15)28-11-14-10-18(26)25-20(22-14)23-19(24-25)13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,22,23,24)
InChIKeyKGAJZILTSVGCHO-UHFFFAOYSA-N
XLogP3.46
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-2-(methoxymethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[3-chloro-2-(methoxymethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58447977) is 5-[[3-chloro-2-(methoxymethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[3-chloro-2-(methoxymethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[3-chloro-2-(methoxymethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COCc1c(Cl)cccc1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1.
What is the InChIKey of 5-[[3-chloro-2-(methoxymethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KGAJZILTSVGCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-27-12-15-16(21)8-5-9-17(15)28-11-14-10-18(26)25-20(22-14)23-19(24-25)13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,22,23,24).
What are the key properties of 5-[[3-chloro-2-(methoxymethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[3-chloro-2-(methoxymethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 396.83 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-2-(methoxymethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58447977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).