2-(2-chloro-4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone

C15H14ClF3N4O — CID 166220907

IUPAC2-(2-chloro-4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)c(Cl)c1
InChIInChI=1S/C15H14ClF3N4O/c1-9-2-3-10(11(16)6-9)7-13(24)22-4-5-23-12(8-22)20-21-14(23)15(17,18)19/h2-3,6H,4-5,7-8H2,1H3
InChIKeyQGMXHTPCWPTUME-UHFFFAOYSA-N
MW358.75 g/mol
LogP2.84
Rot. Bonds2

About 2-(2-chloro-4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone

2-(2-chloro-4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (PubChem CID 166220907) has the molecular formula C15H14ClF3N4O and a molecular weight of 358.75 g/mol. Its IUPAC name is 2-(2-chloro-4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
PubChem CID166220907
Molecular FormulaC15H14ClF3N4O
Molecular Weight358.75 g/mol
Exact Mass358.08
IUPAC Name2-(2-chloro-4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)c(Cl)c1
InChIInChI=1S/C15H14ClF3N4O/c1-9-2-3-10(11(16)6-9)7-13(24)22-4-5-23-12(8-22)20-21-14(23)15(17,18)19/h2-3,6H,4-5,7-8H2,1H3
InChIKeyQGMXHTPCWPTUME-UHFFFAOYSA-N
XLogP2.84
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.75
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The IUPAC name of 2-(2-chloro-4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (CID 166220907) is 2-(2-chloro-4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is Cc1ccc(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The InChIKey is QGMXHTPCWPTUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4O/c1-9-2-3-10(11(16)6-9)7-13(24)22-4-5-23-12(8-22)20-21-14(23)15(17,18)19/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of 2-(2-chloro-4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
2-(2-chloro-4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone has a molecular weight of 358.75 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is sourced from PubChem (CID 166220907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).