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

C17H18FN5 — CID 167849088

IUPAC3-[3-(4-fluorophenyl)imidazol-4-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESFc1ccc(-n2cncc2-c2nnc3n2CCCCCC3)cc1
InChIInChI=1S/C17H18FN5/c18-13-6-8-14(9-7-13)23-12-19-11-15(23)17-21-20-16-5-3-1-2-4-10-22(16)17/h6-9,11-12H,1-5,10H2
InChIKeySTUGNCRPLVZOJL-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.39
Rot. Bonds2

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

3-[3-(4-fluorophenyl)imidazol-4-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 167849088) has the molecular formula C17H18FN5 and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)imidazol-4-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)imidazol-4-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID167849088
Molecular FormulaC17H18FN5
Molecular Weight311.36 g/mol
Exact Mass311.15
IUPAC Name3-[3-(4-fluorophenyl)imidazol-4-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESFc1ccc(-n2cncc2-c2nnc3n2CCCCCC3)cc1
InChIInChI=1S/C17H18FN5/c18-13-6-8-14(9-7-13)23-12-19-11-15(23)17-21-20-16-5-3-1-2-4-10-22(16)17/h6-9,11-12H,1-5,10H2
InChIKeySTUGNCRPLVZOJL-UHFFFAOYSA-N
XLogP3.39
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 139021513
3-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117149032
3-[4-(tetrazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2445343
3-(1,3-diphenylpyrazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2421083
3-(2-fluoro-5-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 118330647
(7R)-7-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 136822807
5-(4-fluorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
CID 55550678
3-[1-(4-fluorophenyl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10357504
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-(1,3-benzodioxol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 75527724
3-pyridazin-3-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 166389586
2-[(4-fluorophenyl)methylsulfanyl]-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]acetamide
CID 16581764

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)imidazol-4-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[3-(4-fluorophenyl)imidazol-4-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 167849088) is 3-[3-(4-fluorophenyl)imidazol-4-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-[3-(4-fluorophenyl)imidazol-4-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[3-(4-fluorophenyl)imidazol-4-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is Fc1ccc(-n2cncc2-c2nnc3n2CCCCCC3)cc1.
What is the InChIKey of 3-[3-(4-fluorophenyl)imidazol-4-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is STUGNCRPLVZOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5/c18-13-6-8-14(9-7-13)23-12-19-11-15(23)17-21-20-16-5-3-1-2-4-10-22(16)17/h6-9,11-12H,1-5,10H2.
What are the key properties of 3-[3-(4-fluorophenyl)imidazol-4-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[3-(4-fluorophenyl)imidazol-4-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 311.36 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)imidazol-4-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 167849088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).