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

C12H9F3N6 — CID 64576388

IUPAC4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(N2CCn3c(nnc3C(F)(F)F)C2)ccn1
InChIInChI=1S/C12H9F3N6/c13-12(14,15)11-19-18-10-7-20(3-4-21(10)11)9-1-2-17-8(5-9)6-16/h1-2,5H,3-4,7H2
InChIKeyAAXQRRLWAQGROH-UHFFFAOYSA-N
MW294.24 g/mol
LogP1.58
Rot. Bonds1

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

4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridine-2-carbonitrile (PubChem CID 64576388) has the molecular formula C12H9F3N6 and a molecular weight of 294.24 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridine-2-carbonitrile
PubChem CID64576388
Molecular FormulaC12H9F3N6
Molecular Weight294.24 g/mol
Exact Mass294.08
IUPAC Name4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(N2CCn3c(nnc3C(F)(F)F)C2)ccn1
InChIInChI=1S/C12H9F3N6/c13-12(14,15)11-19-18-10-7-20(3-4-21(10)11)9-1-2-17-8(5-9)6-16/h1-2,5H,3-4,7H2
InChIKeyAAXQRRLWAQGROH-UHFFFAOYSA-N
XLogP1.58
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridine-2-carbonitrile (CID 64576388) is 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridine-2-carbonitrile is N#Cc1cc(N2CCn3c(nnc3C(F)(F)F)C2)ccn1.
What is the InChIKey of 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridine-2-carbonitrile?
The InChIKey is AAXQRRLWAQGROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N6/c13-12(14,15)11-19-18-10-7-20(3-4-21(10)11)9-1-2-17-8(5-9)6-16/h1-2,5H,3-4,7H2.
What are the key properties of 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridine-2-carbonitrile?
4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridine-2-carbonitrile has a molecular weight of 294.24 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 64576388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).