1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole

C17H33N3 — CID 138467323

IUPAC1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole
SMILESCC(C)(C)CCCCCCn1cc(CC(C)(C)C)nn1
InChIInChI=1S/C17H33N3/c1-16(2,3)11-9-7-8-10-12-20-14-15(18-19-20)13-17(4,5)6/h14H,7-13H2,1-6H3
InChIKeyUEPFJVQQDLZNHC-UHFFFAOYSA-N
MW279.47 g/mol
LogP4.86
Rot. Bonds7

About 1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole

1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole (PubChem CID 138467323) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is 1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole.

Molecular Properties

Compound Name1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole
PubChem CID138467323
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole
SMILESCC(C)(C)CCCCCCn1cc(CC(C)(C)C)nn1
InChIInChI=1S/C17H33N3/c1-16(2,3)11-9-7-8-10-12-20-14-15(18-19-20)13-17(4,5)6/h14H,7-13H2,1-6H3
InChIKeyUEPFJVQQDLZNHC-UHFFFAOYSA-N
XLogP4.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.86
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-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole
CID 155620964
1-(6,6-dimethylheptyl)-4-propyltriazole
CID 157335389
1-(11,11-dimethyldodec-9-ynyl)-4-(2,2-dimethylpropyl)triazole;4-(2,2-dimethylpropyl)-1-(13,13-dimethyltetradec-11-ynyl)triazole;4-(2,2-dimethylpropyl)-1-(12,12-dimethyltridec-10-ynyl)triazole
CID 158618155
1-[3-[4-(2,2-dimethylpropyl)triazol-1-yl]propyl]pyrrole-2,5-dione
CID 165156883
3-[4-(2,2-dimethylpropyl)triazol-1-yl]-N-propan-2-ylpropan-1-amine
CID 166933487
5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid
CID 114210114
1-(3,3-dimethylbutoxymethyl)-4-(2,2-dimethylpropyl)triazole
CID 171587035
4-heptyl-1-octyltriazole
CID 146568784
1,4-dioctyltriazole
CID 22628762
4-(2,2-dimethylpropyl)-1-methyltriazole
CID 58079661
4-(2,2-dimethylpropyl)-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole
CID 164700684
4-(2,2-dimethylpropyl)-1-[2-(2-propoxyethoxy)ethyl]triazole
CID 158140724

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole?
The IUPAC name of 1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole (CID 138467323) is 1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole.
What is the SMILES notation for 1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole?
The canonical SMILES for 1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole is CC(C)(C)CCCCCCn1cc(CC(C)(C)C)nn1.
What is the InChIKey of 1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole?
The InChIKey is UEPFJVQQDLZNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3/c1-16(2,3)11-9-7-8-10-12-20-14-15(18-19-20)13-17(4,5)6/h14H,7-13H2,1-6H3.
What are the key properties of 1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole?
1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole has a molecular weight of 279.47 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole is sourced from PubChem (CID 138467323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).