4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-yl]benzonitrile

C15H11F3N4 — CID 172563783

IUPAC4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2nnc3c(n2)CC(C(F)(F)F)CC3)cc1
InChIInChI=1S/C15H11F3N4/c16-15(17,18)11-5-6-12-13(7-11)20-14(22-21-12)10-3-1-9(8-19)2-4-10/h1-4,11H,5-7H2
InChIKeyYNJVWMHOWXIMQS-UHFFFAOYSA-N
MW304.28 g/mol
LogP3.08
Rot. Bonds1

About 4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-yl]benzonitrile

4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-yl]benzonitrile (PubChem CID 172563783) has the molecular formula C15H11F3N4 and a molecular weight of 304.28 g/mol. Its IUPAC name is 4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-yl]benzonitrile
PubChem CID172563783
Molecular FormulaC15H11F3N4
Molecular Weight304.28 g/mol
Exact Mass304.09
IUPAC Name4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2nnc3c(n2)CC(C(F)(F)F)CC3)cc1
InChIInChI=1S/C15H11F3N4/c16-15(17,18)11-5-6-12-13(7-11)20-14(22-21-12)10-3-1-9(8-19)2-4-10/h1-4,11H,5-7H2
InChIKeyYNJVWMHOWXIMQS-UHFFFAOYSA-N
XLogP3.08
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]benzonitrile
CID 172563725
[4-[4-methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methanamine
CID 172563770
2-amino-4-(4-cyanophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5192069
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzonitrile
CID 155476468
4-(6-aminopyrazin-2-yl)benzonitrile
CID 71303141
4-[(1S)-1-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]ethyl]benzonitrile
CID 96511992
4-(6-amino-3-bromo-2-pyridinyl)benzonitrile
CID 122582132
4-[5-bromo-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 25123158
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinazoline]-2'-ylbenzonitrile
CID 135018568
4-[1-(oxan-4-yl)-4-(trifluoromethyl)imidazol-2-yl]benzonitrile
CID 172586680
4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile
CID 44542251

Frequently Asked Questions

What is the IUPAC name of 4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-yl]benzonitrile?
The IUPAC name of 4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-yl]benzonitrile (CID 172563783) is 4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-yl]benzonitrile.
What is the SMILES notation for 4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-yl]benzonitrile?
The canonical SMILES for 4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-yl]benzonitrile is N#Cc1ccc(-c2nnc3c(n2)CC(C(F)(F)F)CC3)cc1.
What is the InChIKey of 4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-yl]benzonitrile?
The InChIKey is YNJVWMHOWXIMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4/c16-15(17,18)11-5-6-12-13(7-11)20-14(22-21-12)10-3-1-9(8-19)2-4-10/h1-4,11H,5-7H2.
What are the key properties of 4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-yl]benzonitrile?
4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-yl]benzonitrile has a molecular weight of 304.28 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-yl]benzonitrile is sourced from PubChem (CID 172563783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).