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

C18H25N5 — CID 56794010

IUPAC3-[1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(CCN2CCCC2c2nnc3n2CCCCC3)nc1
InChIInChI=1S/C18H25N5/c1-2-9-17-20-21-18(23(17)13-5-1)16-8-6-12-22(16)14-10-15-7-3-4-11-19-15/h3-4,7,11,16H,1-2,5-6,8-10,12-14H2
InChIKeyFYZLHWIAXLHNBX-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.78
Rot. Bonds4

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

3-[1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 56794010) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-[1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID56794010
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC Name3-[1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(CCN2CCCC2c2nnc3n2CCCCC3)nc1
InChIInChI=1S/C18H25N5/c1-2-9-17-20-21-18(23(17)13-5-1)16-8-6-12-22(16)14-10-15-7-3-4-11-19-15/h3-4,7,11,16H,1-2,5-6,8-10,12-14H2
InChIKeyFYZLHWIAXLHNBX-UHFFFAOYSA-N
XLogP2.78
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-pyridin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 56821908
3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 136559880
3-[1-(2-cycloheptyloxyethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 102557998
N,N-dimethyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]aniline
CID 71989027
2-[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethoxy]ethanol
CID 111439501
2-[2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethyl]pyridine
CID 95326229
3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 94017775
1-(2-pyridin-2-ylethyl)piperidine-2-carbaldehyde
CID 62656596
1-[3-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 92624971
3-(1-quinolin-4-ylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 75370497
2-[1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]cyclopentan-1-ol
CID 114339128
3-[1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]propan-1-ol
CID 62468527

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 56794010) is 3-[1-(2-pyridin-2-ylethyl)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-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1ccc(CCN2CCCC2c2nnc3n2CCCCC3)nc1.
What is the InChIKey of 3-[1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is FYZLHWIAXLHNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5/c1-2-9-17-20-21-18(23(17)13-5-1)16-8-6-12-22(16)14-10-15-7-3-4-11-19-15/h3-4,7,11,16H,1-2,5-6,8-10,12-14H2.
What are the key properties of 3-[1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 311.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 56794010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).