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

C14H24N4 — CID 114239810

IUPAC3-(azocan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESC1CCCC(c2nnc3n2CCCCC3)NCC1
InChIInChI=1S/C14H24N4/c1-2-6-10-15-12(8-4-1)14-17-16-13-9-5-3-7-11-18(13)14/h12,15H,1-11H2
InChIKeyPMVRYKFYUXRHGB-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.60
Rot. Bonds1

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

3-(azocan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 114239810) has the molecular formula C14H24N4 and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-(azocan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(azocan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID114239810
Molecular FormulaC14H24N4
Molecular Weight248.37 g/mol
Exact Mass248.20
IUPAC Name3-(azocan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESC1CCCC(c2nnc3n2CCCCC3)NCC1
InChIInChI=1S/C14H24N4/c1-2-6-10-15-12(8-4-1)14-17-16-13-9-5-3-7-11-18(13)14/h12,15H,1-11H2
InChIKeyPMVRYKFYUXRHGB-UHFFFAOYSA-N
XLogP2.60
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azocan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 114239815
6-methyl-3-piperidin-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117148558
cyclohexyl-[3-[(2R)-pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 124968988
(3-piperidin-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanol
CID 117148062
3-pyrrolidin-3-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 81057789
7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-[(2S)-piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 95832936
N-cyclohexyl-N-methyl-2-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]acetamide
CID 92622197
7-[(2-methylphenyl)methyl]-3-[(2S)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 95834004
1-bromo-3-pyrrolidin-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine
CID 116984576
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopentan-1-amine
CID 64818363
2-pyrrolidin-2-yl-1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 119874123
3-(oxolan-3-yl)-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[4,3-a]azonine
CID 166264357

Frequently Asked Questions

What is the IUPAC name of 3-(azocan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(azocan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 114239810) is 3-(azocan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(azocan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(azocan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is C1CCCC(c2nnc3n2CCCCC3)NCC1.
What is the InChIKey of 3-(azocan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is PMVRYKFYUXRHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4/c1-2-6-10-15-12(8-4-1)14-17-16-13-9-5-3-7-11-18(13)14/h12,15H,1-11H2.
What are the key properties of 3-(azocan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(azocan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 248.37 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 114239810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).