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

C20H17ClN4O2 — CID 58447971

IUPAC5-[(3-chloro-2-ethylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1c(Cl)cccc1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C20H17ClN4O2/c1-2-15-16(21)9-6-10-17(15)27-12-14-11-18(26)25-20(22-14)23-19(24-25)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3,(H,22,23,24)
InChIKeyYPVHHSOGEMHMMH-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.88
Rot. Bonds5

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

5-[(3-chloro-2-ethylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58447971) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is 5-[(3-chloro-2-ethylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3-chloro-2-ethylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58447971
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name5-[(3-chloro-2-ethylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1c(Cl)cccc1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C20H17ClN4O2/c1-2-15-16(21)9-6-10-17(15)27-12-14-11-18(26)25-20(22-14)23-19(24-25)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3,(H,22,23,24)
InChIKeyYPVHHSOGEMHMMH-UHFFFAOYSA-N
XLogP3.88
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(3-chloro-2-ethylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

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Related Compounds

Fabp4/5-IN-2
CID 58448012
4-{[2-(3-Chloro-4-methylphenoxy)ethyl]sulfanyl}-2-(2-methylphenyl)-6H,7H-pyrazolo[1,5-A][1,3,5]triazin-7-one
CID 16025919
5-[(3-chloro-2-methylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 91084996
Merck FABP4/5 inhibitor 3
CID 58448376
5-(2-methoxyphenyl)-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 16419742
2-(4-chlorophenyl)-5-(4-methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 17168530
3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-propan-2-yloxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 70925390
3-(2-chlorobenzyl)-5-(4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 70925686
2-(4-chloro-2-methylphenoxy)-N-(7-hydroxy-5-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 6485812
2-phenyl-5-[[2-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58447988
5-[(3-chloro-2-methylphenoxy)methyl]-6-fluoro-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448027
5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448130

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-ethylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(3-chloro-2-ethylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58447971) is 5-[(3-chloro-2-ethylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(3-chloro-2-ethylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(3-chloro-2-ethylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCc1c(Cl)cccc1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1.
What is the InChIKey of 5-[(3-chloro-2-ethylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YPVHHSOGEMHMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c1-2-15-16(21)9-6-10-17(15)27-12-14-11-18(26)25-20(22-14)23-19(24-25)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3,(H,22,23,24).
What are the key properties of 5-[(3-chloro-2-ethylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(3-chloro-2-ethylphenoxy)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 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-ethylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58447971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).