5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile

C17H20N6 — CID 133369874

IUPAC5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCCC2c2nnc3n2CCCCC3)cn1
InChIInChI=1S/C17H20N6/c18-11-13-7-8-14(12-19-13)22-10-4-5-15(22)17-21-20-16-6-2-1-3-9-23(16)17/h7-8,12,15H,1-6,9-10H2
InChIKeyPUMBHMYMEZZZLK-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.61
Rot. Bonds2

About 5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile

5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile (PubChem CID 133369874) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is 5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile
PubChem CID133369874
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCCC2c2nnc3n2CCCCC3)cn1
InChIInChI=1S/C17H20N6/c18-11-13-7-8-14(12-19-13)22-10-4-5-15(22)17-21-20-16-6-2-1-3-9-23(16)17/h7-8,12,15H,1-6,9-10H2
InChIKeyPUMBHMYMEZZZLK-UHFFFAOYSA-N
XLogP2.61
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile with MolForge

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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-[1-(3-chloro-4-pyridinyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 133369867
5-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 129487722
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-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 133434329
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 125130980
3-[1-(2,4-dinitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 51304124
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
(2R)-1-(6-cyano-3-pyridinyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 99636693
5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile
CID 97120528
5-chloro-4-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1H-pyridazin-6-one
CID 95293177
2-[1-(6-cyano-3-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 115487257

Frequently Asked Questions

What is the IUPAC name of 5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 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) is 5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile is N#Cc1ccc(N2CCCC2c2nnc3n2CCCCC3)cn1.
What is the InChIKey of 5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is PUMBHMYMEZZZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6/c18-11-13-7-8-14(12-19-13)22-10-4-5-15(22)17-21-20-16-6-2-1-3-9-23(16)17/h7-8,12,15H,1-6,9-10H2.
What are the key properties of 5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile?
5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 308.39 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 133369874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).