ethenyl-oxido-[8-(4-phenyltriazol-1-yl)octylimino]azanium

C18H25N5O — CID 151641742

IUPACethenyl-oxido-[8-(4-phenyltriazol-1-yl)octylimino]azanium
SMILESC=C/[N+]([O-])=N/CCCCCCCCn1cc(-c2ccccc2)nn1
InChIInChI=1S/C18H25N5O/c1-2-23(24)19-14-10-5-3-4-6-11-15-22-16-18(20-21-22)17-12-8-7-9-13-17/h2,7-9,12-13,16H,1,3-6,10-11,14-15H2/b23-19-
InChIKeyQSRBSMGATFNTEO-NMWGTECJSA-N
MW327.43 g/mol
LogP4.39
Rot. Bonds11

About ethenyl-oxido-[8-(4-phenyltriazol-1-yl)octylimino]azanium

ethenyl-oxido-[8-(4-phenyltriazol-1-yl)octylimino]azanium (PubChem CID 151641742) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is ethenyl-oxido-[8-(4-phenyltriazol-1-yl)octylimino]azanium.

Molecular Properties

Compound Nameethenyl-oxido-[8-(4-phenyltriazol-1-yl)octylimino]azanium
PubChem CID151641742
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Nameethenyl-oxido-[8-(4-phenyltriazol-1-yl)octylimino]azanium
SMILESC=C/[N+]([O-])=N/CCCCCCCCn1cc(-c2ccccc2)nn1
InChIInChI=1S/C18H25N5O/c1-2-23(24)19-14-10-5-3-4-6-11-15-22-16-18(20-21-22)17-12-8-7-9-13-17/h2,7-9,12-13,16H,1,3-6,10-11,14-15H2/b23-19-
InChIKeyQSRBSMGATFNTEO-NMWGTECJSA-N
XLogP4.39
TPSA69.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,5-Diphenyl-1H-1,2,3-triazole
CID 281048
1-(4-nitrophenyl)-4-phenyl-1H-1,2,3-triazole
CID 1489313
1-(4-Methylbenzyl)-4-phenyl-1 h-1,2,3-triazole
CID 14612069
1-methyl-4-phenyl-1H-1,2,3-triazole
CID 11309663
4-[(E)-2-[1-(2-fluoroethyl)triazol-4-yl]ethenyl]-N,N-dimethylaniline
CID 56949927
1-phenyl-1H-1,2,3-triazole-4-carbaldehyde oxime
CID 9559910
4-[1-(4-iodophenyl)triazol-4-yl]-N,N-dimethylaniline
CID 16736645
N-[(1-benzyltriazol-4-yl)methyl]aniline
CID 16745947
1-Benzyl-4-(4-phenyl-[1,2,3]triazol-1-yl)-piperidine
CID 21219160
[4-[(4-Phenyltriazol-1-yl)methyl]phenyl]boronic acid
CID 44518171
(3R)-3-(4-phenyltriazol-1-yl)-1-azabicyclo[2.2.2]octane
CID 70674874
(3R)-3-[4-[4-(fluoromethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70674996

Frequently Asked Questions

What is the IUPAC name of ethenyl-oxido-[8-(4-phenyltriazol-1-yl)octylimino]azanium?
The IUPAC name of ethenyl-oxido-[8-(4-phenyltriazol-1-yl)octylimino]azanium (CID 151641742) is ethenyl-oxido-[8-(4-phenyltriazol-1-yl)octylimino]azanium.
What is the SMILES notation for ethenyl-oxido-[8-(4-phenyltriazol-1-yl)octylimino]azanium?
The canonical SMILES for ethenyl-oxido-[8-(4-phenyltriazol-1-yl)octylimino]azanium is C=C/[N+]([O-])=N/CCCCCCCCn1cc(-c2ccccc2)nn1.
What is the InChIKey of ethenyl-oxido-[8-(4-phenyltriazol-1-yl)octylimino]azanium?
The InChIKey is QSRBSMGATFNTEO-NMWGTECJSA-N. The full InChI is InChI=1S/C18H25N5O/c1-2-23(24)19-14-10-5-3-4-6-11-15-22-16-18(20-21-22)17-12-8-7-9-13-17/h2,7-9,12-13,16H,1,3-6,10-11,14-15H2/b23-19-.
What are the key properties of ethenyl-oxido-[8-(4-phenyltriazol-1-yl)octylimino]azanium?
ethenyl-oxido-[8-(4-phenyltriazol-1-yl)octylimino]azanium has a molecular weight of 327.43 g/mol, XLogP of 4.39, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl-oxido-[8-(4-phenyltriazol-1-yl)octylimino]azanium is sourced from PubChem (CID 151641742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).