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

C20H16F3N5O — CID 134787269

IUPAC4-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCn3c(nn(-c4ccc(C(F)(F)F)cc4)c3=O)C2)cc1
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)16-5-7-17(8-6-16)28-19(29)27-10-9-26(13-18(27)25-28)12-15-3-1-14(11-24)2-4-15/h1-8H,9-10,12-13H2
InChIKeyPPKODDOKRAQZOZ-UHFFFAOYSA-N
MW399.38 g/mol
LogP2.94
Rot. Bonds3

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

4-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile (PubChem CID 134787269) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 4-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile
PubChem CID134787269
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name4-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCn3c(nn(-c4ccc(C(F)(F)F)cc4)c3=O)C2)cc1
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)16-5-7-17(8-6-16)28-19(29)27-10-9-26(13-18(27)25-28)12-15-3-1-14(11-24)2-4-15/h1-8H,9-10,12-13H2
InChIKeyPPKODDOKRAQZOZ-UHFFFAOYSA-N
XLogP2.94
TPSA66.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile (CID 134787269) is 4-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCn3c(nn(-c4ccc(C(F)(F)F)cc4)c3=O)C2)cc1.
What is the InChIKey of 4-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile?
The InChIKey is PPKODDOKRAQZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c21-20(22,23)16-5-7-17(8-6-16)28-19(29)27-10-9-26(13-18(27)25-28)12-15-3-1-14(11-24)2-4-15/h1-8H,9-10,12-13H2.
What are the key properties of 4-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile?
4-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile has a molecular weight of 399.38 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 134787269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).