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

C20H34N4O — CID 102557998

IUPAC3-[1-(2-cycloheptyloxyethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESC1CCCC(OCCN2CCCC2c2nnc3n2CCCCC3)CC1
InChIInChI=1S/C20H34N4O/c1-2-5-10-17(9-4-1)25-16-15-23-13-8-11-18(23)20-22-21-19-12-6-3-7-14-24(19)20/h17-18H,1-16H2
InChIKeyZFMOSMXOEWZYED-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.88
Rot. Bonds5

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

3-[1-(2-cycloheptyloxyethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 102557998) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 3-[1-(2-cycloheptyloxyethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-(2-cycloheptyloxyethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID102557998
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name3-[1-(2-cycloheptyloxyethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESC1CCCC(OCCN2CCCC2c2nnc3n2CCCCC3)CC1
InChIInChI=1S/C20H34N4O/c1-2-5-10-17(9-4-1)25-16-15-23-13-8-11-18(23)20-22-21-19-12-6-3-7-14-24(19)20/h17-18H,1-16H2
InChIKeyZFMOSMXOEWZYED-UHFFFAOYSA-N
XLogP3.88
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
1-piperazin-1-yl-3-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 120982605
4-bromo-5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 176577555
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
3-[(2R)-1-[(4-cyclopentyloxyphenyl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 92625014
[(1S)-cyclohex-3-en-1-yl]-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 94022364
[(1S)-cyclohex-3-en-1-yl]-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 94022365
2-cyclopent-2-en-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51308003
[1-(2-cycloheptyloxyethyl)piperidin-2-yl]methanol
CID 111448204
(2R)-N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide
CID 94061295
3-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 124606532

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cycloheptyloxyethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[1-(2-cycloheptyloxyethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 102557998) is 3-[1-(2-cycloheptyloxyethyl)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-cycloheptyloxyethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[1-(2-cycloheptyloxyethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is C1CCCC(OCCN2CCCC2c2nnc3n2CCCCC3)CC1.
What is the InChIKey of 3-[1-(2-cycloheptyloxyethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is ZFMOSMXOEWZYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-2-5-10-17(9-4-1)25-16-15-23-13-8-11-18(23)20-22-21-19-12-6-3-7-14-24(19)20/h17-18H,1-16H2.
What are the key properties of 3-[1-(2-cycloheptyloxyethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-(2-cycloheptyloxyethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 346.52 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cycloheptyloxyethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 102557998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).