1-octyl-4,5-dihydrotriazole

C10H21N3 — CID 91256370

IUPAC1-octyl-4,5-dihydrotriazole
SMILESCCCCCCCCN1CCN=N1
InChIInChI=1S/C10H21N3/c1-2-3-4-5-6-7-9-13-10-8-11-12-13/h2-10H2,1H3
InChIKeyWBIHFSVAQPRXLR-UHFFFAOYSA-N
MW183.30 g/mol
LogP3.03
Rot. Bonds7

About 1-octyl-4,5-dihydrotriazole

1-octyl-4,5-dihydrotriazole (PubChem CID 91256370) has the molecular formula C10H21N3 and a molecular weight of 183.30 g/mol. Its IUPAC name is 1-octyl-4,5-dihydrotriazole.

Molecular Properties

Compound Name1-octyl-4,5-dihydrotriazole
PubChem CID91256370
Molecular FormulaC10H21N3
Molecular Weight183.30 g/mol
Exact Mass183.17
IUPAC Name1-octyl-4,5-dihydrotriazole
SMILESCCCCCCCCN1CCN=N1
InChIInChI=1S/C10H21N3/c1-2-3-4-5-6-7-9-13-10-8-11-12-13/h2-10H2,1H3
InChIKeyWBIHFSVAQPRXLR-UHFFFAOYSA-N
XLogP3.03
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 53.03
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-butyl-4,5-dihydrotriazole
CID 10103184
1-octylaziridine
CID 544653
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
1-heptyl-4,5-dihydroimidazole
CID 19733963
1-heptylazetidine
CID 134402356
2-hexyl-5-(trifluoromethyl)-3,4-dihydropyrazole
CID 162569405
azane;1-tetradecyl-4,5-dihydroimidazole
CID 174807620
2-ethyl-1-undecylpyrrolidine
CID 171569857
azane;1-hexadecyl-4,5-dihydroimidazole
CID 174750649
sodium 1-dodecyl-4,5-dihydroimidazole
CID 172834119
1-heptyl-2-methyl-4,5-dihydroimidazole
CID 15395015
1,3,5-tri(hexacosyl)-1,3,5-triazinane
CID 175381685

Frequently Asked Questions

What is the IUPAC name of 1-octyl-4,5-dihydrotriazole?
The IUPAC name of 1-octyl-4,5-dihydrotriazole (CID 91256370) is 1-octyl-4,5-dihydrotriazole.
What is the SMILES notation for 1-octyl-4,5-dihydrotriazole?
The canonical SMILES for 1-octyl-4,5-dihydrotriazole is CCCCCCCCN1CCN=N1.
What is the InChIKey of 1-octyl-4,5-dihydrotriazole?
The InChIKey is WBIHFSVAQPRXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3/c1-2-3-4-5-6-7-9-13-10-8-11-12-13/h2-10H2,1H3.
What are the key properties of 1-octyl-4,5-dihydrotriazole?
1-octyl-4,5-dihydrotriazole has a molecular weight of 183.30 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4,5-dihydrotriazole is sourced from PubChem (CID 91256370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).