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

C20H17ClN4O2 — CID 91084996

IUPAC5-[(3-chloro-2-methylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(Cl)cccc1OCc1nc2nc(-c3ccccc3)[nH]n2c(=O)c1C
InChIInChI=1S/C20H17ClN4O2/c1-12-15(21)9-6-10-17(12)27-11-16-13(2)19(26)25-20(22-16)23-18(24-25)14-7-4-3-5-8-14/h3-10H,11H2,1-2H3,(H,22,23,24)
InChIKeyXKBQJDMUVHWBMU-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.93
Rot. Bonds4

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

5-[(3-chloro-2-methylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 91084996) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is 5-[(3-chloro-2-methylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3-chloro-2-methylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID91084996
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name5-[(3-chloro-2-methylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(Cl)cccc1OCc1nc2nc(-c3ccccc3)[nH]n2c(=O)c1C
InChIInChI=1S/C20H17ClN4O2/c1-12-15(21)9-6-10-17(12)27-11-16-13(2)19(26)25-20(22-16)23-18(24-25)14-7-4-3-5-8-14/h3-10H,11H2,1-2H3,(H,22,23,24)
InChIKeyXKBQJDMUVHWBMU-UHFFFAOYSA-N
XLogP3.93
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-(4-chlorophenyl)-5-(4-methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
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2-(4-chloro-2-methylphenoxy)-N-(7-hydroxy-5-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
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5-[(3-chloro-2-methylphenoxy)methyl]-6-fluoro-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448027
5-[[2-(1,1-difluoroethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448175
5-[(3-fluoro-2-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448190
5-[(3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448214
5-[(4-chloro-3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-methylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(3-chloro-2-methylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 91084996) is 5-[(3-chloro-2-methylphenoxy)methyl]-6-methyl-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-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(3-chloro-2-methylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1c(Cl)cccc1OCc1nc2nc(-c3ccccc3)[nH]n2c(=O)c1C.
What is the InChIKey of 5-[(3-chloro-2-methylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XKBQJDMUVHWBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c1-12-15(21)9-6-10-17(12)27-11-16-13(2)19(26)25-20(22-16)23-18(24-25)14-7-4-3-5-8-14/h3-10H,11H2,1-2H3,(H,22,23,24).
What are the key properties of 5-[(3-chloro-2-methylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(3-chloro-2-methylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 380.84 g/mol, XLogP of 3.93, 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-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 91084996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).