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

C19H26FN3 — CID 142840468

IUPAC3-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCC(C)C(C1=CCC=C(F)C=C1)c1nnc2n1CCCCCC2
InChIInChI=1S/C19H26FN3/c1-14(2)18(15-8-7-9-16(20)12-11-15)19-22-21-17-10-5-3-4-6-13-23(17)19/h8-9,11-12,14,18H,3-7,10,13H2,1-2H3
InChIKeyOTAXTNMZNHMTQP-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.87
Rot. Bonds3

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

3-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 142840468) has the molecular formula C19H26FN3 and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID142840468
Molecular FormulaC19H26FN3
Molecular Weight315.44 g/mol
Exact Mass315.21
IUPAC Name3-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCC(C)C(C1=CCC=C(F)C=C1)c1nnc2n1CCCCCC2
InChIInChI=1S/C19H26FN3/c1-14(2)18(15-8-7-9-16(20)12-11-15)19-22-21-17-10-5-3-4-6-13-23(17)19/h8-9,11-12,14,18H,3-7,10,13H2,1-2H3
InChIKeyOTAXTNMZNHMTQP-UHFFFAOYSA-N
XLogP4.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-[3,3-difluoro-1-[(1E,3Z,7Z)-4-methylcycloocta-1,3,7-trien-1-yl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840593
3-[1-(3,4-Difluorocyclohexa-1,5-dien-1-yl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 149583058
6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 143218080
6-[(1Z,4Z)-6,8-difluorocycloocta-1,4,7-trien-1-yl]-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 143218193
2-methyl-7-(4-pentan-3-ylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 70887216
(E)-2-chloropent-2-ene;3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840604
3-(1-Cyclohexa-1,5-dien-1-yl-3-methylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 164164503
3-[(3S)-1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 99832435
3-[(3S)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 99832437
3-[1-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 121516672
3-[(3R)-1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 124829857
3-[(3R)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 124829858

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 142840468) is 3-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is CC(C)C(C1=CCC=C(F)C=C1)c1nnc2n1CCCCCC2.
What is the InChIKey of 3-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is OTAXTNMZNHMTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3/c1-14(2)18(15-8-7-9-16(20)12-11-15)19-22-21-17-10-5-3-4-6-13-23(17)19/h8-9,11-12,14,18H,3-7,10,13H2,1-2H3.
What are the key properties of 3-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 315.44 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 142840468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).