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

C13H9BrF3N5 — CID 122483713

IUPAC4-(3-bromo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCn3c(Br)nnc3C2)cc1C(F)(F)F
InChIInChI=1S/C13H9BrF3N5/c14-12-20-19-11-7-21(3-4-22(11)12)9-2-1-8(6-18)10(5-9)13(15,16)17/h1-2,5H,3-4,7H2
InChIKeyJAZHWRBSPLRZHS-UHFFFAOYSA-N
MW372.15 g/mol
LogP2.95
Rot. Bonds1

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

4-(3-bromo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 122483713) has the molecular formula C13H9BrF3N5 and a molecular weight of 372.15 g/mol. Its IUPAC name is 4-(3-bromo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-bromo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID122483713
Molecular FormulaC13H9BrF3N5
Molecular Weight372.15 g/mol
Exact Mass371.00
IUPAC Name4-(3-bromo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCn3c(Br)nnc3C2)cc1C(F)(F)F
InChIInChI=1S/C13H9BrF3N5/c14-12-20-19-11-7-21(3-4-22(11)12)9-2-1-8(6-18)10(5-9)13(15,16)17/h1-2,5H,3-4,7H2
InChIKeyJAZHWRBSPLRZHS-UHFFFAOYSA-N
XLogP2.95
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.15
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(3-bromo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[3-(4-propan-2-yloxyanilino)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(trifluoromethyl)benzonitrile
CID 118545180
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
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4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
4-(4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile
CID 118545178
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 115969562
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridine-2-carbonitrile
CID 64576388
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
4-(2-iminopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 65484359

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-bromo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(trifluoromethyl)benzonitrile (CID 122483713) is 4-(3-bromo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-bromo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-bromo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCn3c(Br)nnc3C2)cc1C(F)(F)F.
What is the InChIKey of 4-(3-bromo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is JAZHWRBSPLRZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N5/c14-12-20-19-11-7-21(3-4-22(11)12)9-2-1-8(6-18)10(5-9)13(15,16)17/h1-2,5H,3-4,7H2.
What are the key properties of 4-(3-bromo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(trifluoromethyl)benzonitrile?
4-(3-bromo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 372.15 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 122483713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).