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

C15H26N4O2 — CID 111439501

IUPAC2-[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethoxy]ethanol
SMILESOCCOCCN1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C15H26N4O2/c20-10-12-21-11-9-18-7-4-5-13(18)15-17-16-14-6-2-1-3-8-19(14)15/h13,20H,1-12H2
InChIKeyPKOOGIMPMQWZHM-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.15
Rot. Bonds6

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

2-[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethoxy]ethanol (PubChem CID 111439501) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethoxy]ethanol
PubChem CID111439501
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name2-[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethoxy]ethanol
SMILESOCCOCCN1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C15H26N4O2/c20-10-12-21-11-9-18-7-4-5-13(18)15-17-16-14-6-2-1-3-8-19(14)15/h13,20H,1-12H2
InChIKeyPKOOGIMPMQWZHM-UHFFFAOYSA-N
XLogP1.15
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-cycloheptyloxyethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 102557998
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
2-[2-(2-cycloheptylazepan-1-yl)ethoxy]ethanol
CID 152713199
2-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethoxy]ethanol
CID 95719841
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
2-[1-[2-(2-hydroxyethoxy)ethyl]piperidin-2-yl]cyclohexan-1-one
CID 79553801
N-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide
CID 94098662
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
(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
2-[2-[2-(5-ethylfuran-2-yl)piperidin-1-yl]ethoxy]ethanol
CID 111462332

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethoxy]ethanol?
The IUPAC name of 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) is 2-[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethoxy]ethanol is OCCOCCN1CCCC1c1nnc2n1CCCCC2.
What is the InChIKey of 2-[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethoxy]ethanol?
The InChIKey is PKOOGIMPMQWZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2/c20-10-12-21-11-9-18-7-4-5-13(18)15-17-16-14-6-2-1-3-8-19(14)15/h13,20H,1-12H2.
What are the key properties of 2-[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethoxy]ethanol?
2-[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethoxy]ethanol has a molecular weight of 294.40 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 111439501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).