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

C12H19N3O — CID 143815071

IUPAC1-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-ol
SMILESOC1(c2nnc3n2CCCCCC3)CCC1
InChIInChI=1S/C12H19N3O/c16-12(7-5-8-12)11-14-13-10-6-3-1-2-4-9-15(10)11/h16H,1-9H2
InChIKeyVEMZSXJOPUHZJS-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.77
Rot. Bonds1

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

1-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-ol (PubChem CID 143815071) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-ol.

Molecular Properties

Compound Name1-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-ol
PubChem CID143815071
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name1-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-ol
SMILESOC1(c2nnc3n2CCCCCC3)CCC1
InChIInChI=1S/C12H19N3O/c16-12(7-5-8-12)11-14-13-10-6-3-1-2-4-9-15(10)11/h16H,1-9H2
InChIKeyVEMZSXJOPUHZJS-UHFFFAOYSA-N
XLogP1.77
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-Ethyl-5-[(1-methoxycyclobutyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 103558664
[5-[(1-Methoxycyclobutyl)methyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113830549
2-(4,5-Dimethyl-1,2,4-triazol-3-yl)-4-methylpentan-2-ol
CID 130914145
1-(4,5-Dimethyl-1,2,4-triazol-3-yl)-2-methylcyclobutan-1-ol
CID 130927700
1-(4,5-Dimethyl-1,2,4-triazol-3-yl)-2,2-dimethylcyclobutan-1-ol
CID 130942661
1-(4,5-Dimethyl-1,2,4-triazol-3-yl)-3-methylcyclobutan-1-ol
CID 130943528
1-(4,5-Dimethyl-1,2,4-triazol-3-yl)-2,3-dimethylcyclobutan-1-ol
CID 130952187
1-(4,5-Dimethyl-1,2,4-triazol-3-yl)cyclobutan-1-ol
CID 131059645
1-[(3,5-Diethyl-1,2,4-triazol-1-yl)methyl]cyclobutan-1-ol
CID 154734002
3-(5,6,7,8,9,10-Hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)propan-1-ol
CID 167922361

Frequently Asked Questions

What is the IUPAC name of 1-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-ol?
The IUPAC name of 1-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-ol (CID 143815071) is 1-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-ol.
What is the SMILES notation for 1-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-ol?
The canonical SMILES for 1-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-ol is OC1(c2nnc3n2CCCCCC3)CCC1.
What is the InChIKey of 1-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-ol?
The InChIKey is VEMZSXJOPUHZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c16-12(7-5-8-12)11-14-13-10-6-3-1-2-4-9-15(10)11/h16H,1-9H2.
What are the key properties of 1-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-ol?
1-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-ol has a molecular weight of 221.30 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-ol is sourced from PubChem (CID 143815071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).