2-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C20H19F3N4O2 — CID 134791128

IUPAC2-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCOc1ccc(-n2nc3n(c2=O)CCN(Cc2ccc(C(F)(F)F)cc2)C3)cc1
InChIInChI=1S/C20H19F3N4O2/c1-29-17-8-6-16(7-9-17)27-19(28)26-11-10-25(13-18(26)24-27)12-14-2-4-15(5-3-14)20(21,22)23/h2-9H,10-13H2,1H3
InChIKeyHRENCEIXROXXPW-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.08
Rot. Bonds4

About 2-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 134791128) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID134791128
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name2-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCOc1ccc(-n2nc3n(c2=O)CCN(Cc2ccc(C(F)(F)F)cc2)C3)cc1
InChIInChI=1S/C20H19F3N4O2/c1-29-17-8-6-16(7-9-17)27-19(28)26-11-10-25(13-18(26)24-27)12-14-2-4-15(5-3-14)20(21,22)23/h2-9H,10-13H2,1H3
InChIKeyHRENCEIXROXXPW-UHFFFAOYSA-N
XLogP3.08
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 134791128) is 2-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is COc1ccc(-n2nc3n(c2=O)CCN(Cc2ccc(C(F)(F)F)cc2)C3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is HRENCEIXROXXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-29-17-8-6-16(7-9-17)27-19(28)26-11-10-25(13-18(26)24-27)12-14-2-4-15(5-3-14)20(21,22)23/h2-9H,10-13H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 404.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 134791128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).