3-propyl-7-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C16H15F3N4O — CID 121273168

IUPAC3-propyl-7-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCCCc1nnc2c(=O)n(Cc3ccccc3C(F)(F)F)ccn12
InChIInChI=1S/C16H15F3N4O/c1-2-5-13-20-21-14-15(24)22(8-9-23(13)14)10-11-6-3-4-7-12(11)16(17,18)19/h3-4,6-9H,2,5,10H2,1H3
InChIKeyCWSOPSQPXJKTMI-UHFFFAOYSA-N
MW336.32 g/mol
LogP2.91
Rot. Bonds4

About 3-propyl-7-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

3-propyl-7-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 121273168) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is 3-propyl-7-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-propyl-7-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID121273168
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Name3-propyl-7-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCCCc1nnc2c(=O)n(Cc3ccccc3C(F)(F)F)ccn12
InChIInChI=1S/C16H15F3N4O/c1-2-5-13-20-21-14-15(24)22(8-9-23(13)14)10-11-6-3-4-7-12(11)16(17,18)19/h3-4,6-9H,2,5,10H2,1H3
InChIKeyCWSOPSQPXJKTMI-UHFFFAOYSA-N
XLogP2.91
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-7-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-propyl-7-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 121273168) is 3-propyl-7-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-propyl-7-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-propyl-7-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is CCCc1nnc2c(=O)n(Cc3ccccc3C(F)(F)F)ccn12.
What is the InChIKey of 3-propyl-7-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is CWSOPSQPXJKTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O/c1-2-5-13-20-21-14-15(24)22(8-9-23(13)14)10-11-6-3-4-7-12(11)16(17,18)19/h3-4,6-9H,2,5,10H2,1H3.
What are the key properties of 3-propyl-7-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-propyl-7-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 336.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-7-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 121273168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).