5-deuterio-1-octyltriazole

C10H19N3 — CID 162351555

IUPAC5-deuterio-1-octyltriazole
SMILES[2H]c1cnnn1CCCCCCCC
InChIInChI=1S/C10H19N3/c1-2-3-4-5-6-7-9-13-10-8-11-12-13/h8,10H,2-7,9H2,1H3/i10D
InChIKeyQMFUUVBOFYKZQH-MMIHMFRQSA-N
MW182.29 g/mol
LogP2.64
Rot. Bonds7

About 5-deuterio-1-octyltriazole

5-deuterio-1-octyltriazole (PubChem CID 162351555) has the molecular formula C10H19N3 and a molecular weight of 182.29 g/mol. Its IUPAC name is 5-deuterio-1-octyltriazole.

Molecular Properties

Compound Name5-deuterio-1-octyltriazole
PubChem CID162351555
Molecular FormulaC10H19N3
Molecular Weight182.29 g/mol
Exact Mass182.16
IUPAC Name5-deuterio-1-octyltriazole
SMILES[2H]c1cnnn1CCCCCCCC
InChIInChI=1S/C10H19N3/c1-2-3-4-5-6-7-9-13-10-8-11-12-13/h8,10H,2-7,9H2,1H3/i10D
InChIKeyQMFUUVBOFYKZQH-MMIHMFRQSA-N
XLogP2.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.64
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-[4-(triazol-1-yl)butyl]triazole
CID 90925029
1-octyl-1,2,4-triazol-4-ium-4-amine
CID 102465882
1-pentylpyrazole;propane
CID 156859541
1-(5-chloropentyl)triazole
CID 66780657
2-decyltetrazole
CID 90743217
1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
1-octyl-1,2,4-triazol-3-amine
CID 60911063
1-hexyl-1,2,4-triazol-3-amine
CID 60910939
2-deuterio-1-pentylimidazole
CID 102490464
undecane chloride
CID 19736895
1-nonylpyrrole-2,5-diol
CID 54200108

Frequently Asked Questions

What is the IUPAC name of 5-deuterio-1-octyltriazole?
The IUPAC name of 5-deuterio-1-octyltriazole (CID 162351555) is 5-deuterio-1-octyltriazole.
What is the SMILES notation for 5-deuterio-1-octyltriazole?
The canonical SMILES for 5-deuterio-1-octyltriazole is [2H]c1cnnn1CCCCCCCC.
What is the InChIKey of 5-deuterio-1-octyltriazole?
The InChIKey is QMFUUVBOFYKZQH-MMIHMFRQSA-N. The full InChI is InChI=1S/C10H19N3/c1-2-3-4-5-6-7-9-13-10-8-11-12-13/h8,10H,2-7,9H2,1H3/i10D.
What are the key properties of 5-deuterio-1-octyltriazole?
5-deuterio-1-octyltriazole has a molecular weight of 182.29 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-deuterio-1-octyltriazole is sourced from PubChem (CID 162351555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).