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

C14H11ClF3N5 — CID 141394563

IUPAC2-chloro-6-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile
SMILESN#Cc1c(Cl)cccc1CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C14H11ClF3N5/c15-11-3-1-2-9(10(11)6-19)7-22-4-5-23-12(8-22)20-21-13(23)14(16,17)18/h1-3H,4-5,7-8H2
InChIKeyGNEYSVUYYPUSRY-UHFFFAOYSA-N
MW341.72 g/mol
LogP2.84
Rot. Bonds2

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

2-chloro-6-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile (PubChem CID 141394563) has the molecular formula C14H11ClF3N5 and a molecular weight of 341.72 g/mol. Its IUPAC name is 2-chloro-6-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile
PubChem CID141394563
Molecular FormulaC14H11ClF3N5
Molecular Weight341.72 g/mol
Exact Mass341.07
IUPAC Name2-chloro-6-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile
SMILESN#Cc1c(Cl)cccc1CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C14H11ClF3N5/c15-11-3-1-2-9(10(11)6-19)7-22-4-5-23-12(8-22)20-21-13(23)14(16,17)18/h1-3H,4-5,7-8H2
InChIKeyGNEYSVUYYPUSRY-UHFFFAOYSA-N
XLogP2.84
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.72
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile?
The IUPAC name of 2-chloro-6-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile (CID 141394563) is 2-chloro-6-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile?
The canonical SMILES for 2-chloro-6-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile is N#Cc1c(Cl)cccc1CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2-chloro-6-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile?
The InChIKey is GNEYSVUYYPUSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N5/c15-11-3-1-2-9(10(11)6-19)7-22-4-5-23-12(8-22)20-21-13(23)14(16,17)18/h1-3H,4-5,7-8H2.
What are the key properties of 2-chloro-6-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile?
2-chloro-6-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile has a molecular weight of 341.72 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 141394563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).