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

C18H23N3 — CID 10446475

IUPAC3-[1-(4-methylphenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCc1ccc(C2(c3nnc4n3CCCCCC4)CC2)cc1
InChIInChI=1S/C18H23N3/c1-14-7-9-15(10-8-14)18(11-12-18)17-20-19-16-6-4-2-3-5-13-21(16)17/h7-10H,2-6,11-13H2,1H3
InChIKeyXPVLBRLPRNDVHD-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.78
Rot. Bonds2

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

3-[1-(4-methylphenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 10446475) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID10446475
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name3-[1-(4-methylphenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCc1ccc(C2(c3nnc4n3CCCCCC4)CC2)cc1
InChIInChI=1S/C18H23N3/c1-14-7-9-15(10-8-14)18(11-12-18)17-20-19-16-6-4-2-3-5-13-21(16)17/h7-10H,2-6,11-13H2,1H3
InChIKeyXPVLBRLPRNDVHD-UHFFFAOYSA-N
XLogP3.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[1-(4-methylphenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 10446475) is 3-[1-(4-methylphenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-[1-(4-methylphenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[1-(4-methylphenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is Cc1ccc(C2(c3nnc4n3CCCCCC4)CC2)cc1.
What is the InChIKey of 3-[1-(4-methylphenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is XPVLBRLPRNDVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-14-7-9-15(10-8-14)18(11-12-18)17-20-19-16-6-4-2-3-5-13-21(16)17/h7-10H,2-6,11-13H2,1H3.
What are the key properties of 3-[1-(4-methylphenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[1-(4-methylphenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 281.40 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylphenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 10446475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).