3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

C13H18N4 — CID 139021513

IUPAC3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCn1cccc1-c1nnc2n1CCCCCC2
InChIInChI=1S/C13H18N4/c1-16-9-6-7-11(16)13-15-14-12-8-4-2-3-5-10-17(12)13/h6-7,9H,2-5,8,10H2,1H3
InChIKeyCWHWXNKQICKQRC-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.40
Rot. Bonds1

About 3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 139021513) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID139021513
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCn1cccc1-c1nnc2n1CCCCCC2
InChIInChI=1S/C13H18N4/c1-16-9-6-7-11(16)13-15-14-12-8-4-2-3-5-10-17(12)13/h6-7,9H,2-5,8,10H2,1H3
InChIKeyCWHWXNKQICKQRC-UHFFFAOYSA-N
XLogP2.40
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine with MolForge

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Related Compounds

3-(1,3-diphenylpyrazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2421083
3-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117149032
3-pyridazin-3-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 166389586
3-[4-(tetrazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2445343
3-[3-(4-fluorophenyl)imidazol-4-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 167849088
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
3-(3-ethoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 140603836
3-(2,3-dihydro-1H-isoindol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 103999451
3-(2-fluoro-5-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 118330647
3-(1,3-benzodioxol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 75527724
4-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
CID 63652461
3-(1-ethyl-3-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 138379423

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 139021513) is 3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is Cn1cccc1-c1nnc2n1CCCCCC2.
What is the InChIKey of 3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is CWHWXNKQICKQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-16-9-6-7-11(16)13-15-14-12-8-4-2-3-5-10-17(12)13/h6-7,9H,2-5,8,10H2,1H3.
What are the key properties of 3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 230.31 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 139021513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).