5-(5-ethyl-2,4,4-trimethyloctan-2-yl)-3-methyl-1,2-dihydrotriazole

C16H33N3 — CID 177058141

IUPAC5-(5-ethyl-2,4,4-trimethyloctan-2-yl)-3-methyl-1,2-dihydrotriazole
SMILESCCCC(CC)C(C)(C)CC(C)(C)C1=CN(C)NN1
InChIInChI=1S/C16H33N3/c1-8-10-13(9-2)15(3,4)12-16(5,6)14-11-19(7)18-17-14/h11,13,17-18H,8-10,12H2,1-7H3
InChIKeyHBOCGHRSKCSIQM-UHFFFAOYSA-N
MW267.46 g/mol
LogP4.05
Rot. Bonds7

About 5-(5-ethyl-2,4,4-trimethyloctan-2-yl)-3-methyl-1,2-dihydrotriazole

5-(5-ethyl-2,4,4-trimethyloctan-2-yl)-3-methyl-1,2-dihydrotriazole (PubChem CID 177058141) has the molecular formula C16H33N3 and a molecular weight of 267.46 g/mol. Its IUPAC name is 5-(5-ethyl-2,4,4-trimethyloctan-2-yl)-3-methyl-1,2-dihydrotriazole.

Molecular Properties

Compound Name5-(5-ethyl-2,4,4-trimethyloctan-2-yl)-3-methyl-1,2-dihydrotriazole
PubChem CID177058141
Molecular FormulaC16H33N3
Molecular Weight267.46 g/mol
Exact Mass267.27
IUPAC Name5-(5-ethyl-2,4,4-trimethyloctan-2-yl)-3-methyl-1,2-dihydrotriazole
SMILESCCCC(CC)C(C)(C)CC(C)(C)C1=CN(C)NN1
InChIInChI=1S/C16H33N3/c1-8-10-13(9-2)15(3,4)12-16(5,6)14-11-19(7)18-17-14/h11,13,17-18H,8-10,12H2,1-7H3
InChIKeyHBOCGHRSKCSIQM-UHFFFAOYSA-N
XLogP4.05
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-ethyl-2,4,4-trimethyloctan-2-yl)-3-methyl-1,2-dihydrotriazole?
The IUPAC name of 5-(5-ethyl-2,4,4-trimethyloctan-2-yl)-3-methyl-1,2-dihydrotriazole (CID 177058141) is 5-(5-ethyl-2,4,4-trimethyloctan-2-yl)-3-methyl-1,2-dihydrotriazole.
What is the SMILES notation for 5-(5-ethyl-2,4,4-trimethyloctan-2-yl)-3-methyl-1,2-dihydrotriazole?
The canonical SMILES for 5-(5-ethyl-2,4,4-trimethyloctan-2-yl)-3-methyl-1,2-dihydrotriazole is CCCC(CC)C(C)(C)CC(C)(C)C1=CN(C)NN1.
What is the InChIKey of 5-(5-ethyl-2,4,4-trimethyloctan-2-yl)-3-methyl-1,2-dihydrotriazole?
The InChIKey is HBOCGHRSKCSIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3/c1-8-10-13(9-2)15(3,4)12-16(5,6)14-11-19(7)18-17-14/h11,13,17-18H,8-10,12H2,1-7H3.
What are the key properties of 5-(5-ethyl-2,4,4-trimethyloctan-2-yl)-3-methyl-1,2-dihydrotriazole?
5-(5-ethyl-2,4,4-trimethyloctan-2-yl)-3-methyl-1,2-dihydrotriazole has a molecular weight of 267.46 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethyl-2,4,4-trimethyloctan-2-yl)-3-methyl-1,2-dihydrotriazole is sourced from PubChem (CID 177058141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).