1-benzyl-4-octyltriazole

C17H25N3 — CID 10423341

IUPAC1-benzyl-4-octyltriazole
SMILESCCCCCCCCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H25N3/c1-2-3-4-5-6-10-13-17-15-20(19-18-17)14-16-11-8-7-9-12-16/h7-9,11-12,15H,2-6,10,13-14H2,1H3
InChIKeyVSBVRLUYVFEDJE-UHFFFAOYSA-N
MW271.41 g/mol
LogP4.23
Rot. Bonds9

About 1-benzyl-4-octyltriazole

1-benzyl-4-octyltriazole (PubChem CID 10423341) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 1-benzyl-4-octyltriazole.

Molecular Properties

Compound Name1-benzyl-4-octyltriazole
PubChem CID10423341
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name1-benzyl-4-octyltriazole
SMILESCCCCCCCCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H25N3/c1-2-3-4-5-6-10-13-17-15-20(19-18-17)14-16-11-8-7-9-12-16/h7-9,11-12,15H,2-6,10,13-14H2,1H3
InChIKeyVSBVRLUYVFEDJE-UHFFFAOYSA-N
XLogP4.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,5-Diphenyl-1H-1,2,3-triazole
CID 281048
1-Methyl-3-phenyl-1H-pyrazole
CID 137946
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-[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-Phenyl-1-[(1-phenyltriazol-4-yl)methyl]piperidine
CID 44419066
[4-[(4-Phenyltriazol-1-yl)methyl]phenyl]boronic acid
CID 44518171
1-[4-[(S)-(benzylamino)-cyclohexylmethyl]triazol-1-yl]cyclopropane-1-carbonitrile
CID 69925414
(3R)-3-(4-phenyltriazol-1-yl)-1-azabicyclo[2.2.2]octane
CID 70674874
1-[4-[(1S)-1-(benzylamino)-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carbonitrile
CID 71452494

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-octyltriazole?
The IUPAC name of 1-benzyl-4-octyltriazole (CID 10423341) is 1-benzyl-4-octyltriazole.
What is the SMILES notation for 1-benzyl-4-octyltriazole?
The canonical SMILES for 1-benzyl-4-octyltriazole is CCCCCCCCc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-4-octyltriazole?
The InChIKey is VSBVRLUYVFEDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-2-3-4-5-6-10-13-17-15-20(19-18-17)14-16-11-8-7-9-12-16/h7-9,11-12,15H,2-6,10,13-14H2,1H3.
What are the key properties of 1-benzyl-4-octyltriazole?
1-benzyl-4-octyltriazole has a molecular weight of 271.41 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-octyltriazole is sourced from PubChem (CID 10423341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).