3-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C16H19F3N6 — CID 133434329

IUPAC3-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC(F)(F)c1ccc(N2CCCC2c2nnc3n2CCCCC3)nn1
InChIInChI=1S/C16H19F3N6/c17-16(18,19)12-7-8-14(21-20-12)24-10-4-5-11(24)15-23-22-13-6-2-1-3-9-25(13)15/h7-8,11H,1-6,9-10H2
InChIKeyXHDPPFBBUGYIGJ-UHFFFAOYSA-N
MW352.36 g/mol
LogP3.15
Rot. Bonds2

About 3-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 133434329) has the molecular formula C16H19F3N6 and a molecular weight of 352.36 g/mol. Its IUPAC name is 3-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID133434329
Molecular FormulaC16H19F3N6
Molecular Weight352.36 g/mol
Exact Mass352.16
IUPAC Name3-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC(F)(F)c1ccc(N2CCCC2c2nnc3n2CCCCC3)nn1
InChIInChI=1S/C16H19F3N6/c17-16(18,19)12-7-8-14(21-20-12)24-10-4-5-11(24)15-23-22-13-6-2-1-3-9-25(13)15/h7-8,11H,1-6,9-10H2
InChIKeyXHDPPFBBUGYIGJ-UHFFFAOYSA-N
XLogP3.15
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 42951284
3-[(2R)-1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 95130268
3-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 133434326
3-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 133280248
3-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 94521484
3-[1-(3-chloro-4-pyridinyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 133369867
3-[1-(2,4-dinitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 51304124
5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 133369874
3-(1-quinolin-4-ylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 75370497
3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 55685232
1-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]piperidin-2-one
CID 133420344
3-[1-(3-nitro-2-pyridinyl)piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 133280198

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 133434329) is 3-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is FC(F)(F)c1ccc(N2CCCC2c2nnc3n2CCCCC3)nn1.
What is the InChIKey of 3-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is XHDPPFBBUGYIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6/c17-16(18,19)12-7-8-14(21-20-12)24-10-4-5-11(24)15-23-22-13-6-2-1-3-9-25(13)15/h7-8,11H,1-6,9-10H2.
What are the key properties of 3-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 352.36 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 133434329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).