3-(6-ethylocta-4,6-dienyl)-1-methyl-1,2,4-triazole

C13H21N3 — CID 123513251

IUPAC3-(6-ethylocta-4,6-dienyl)-1-methyl-1,2,4-triazole
SMILESCC=C(C=CCCCc1ncn(C)n1)CC
InChIInChI=1S/C13H21N3/c1-4-12(5-2)9-7-6-8-10-13-14-11-16(3)15-13/h4,7,9,11H,5-6,8,10H2,1-3H3
InChIKeyORYWMTYXIHWYJJ-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.05
Rot. Bonds6

About 3-(6-ethylocta-4,6-dienyl)-1-methyl-1,2,4-triazole

3-(6-ethylocta-4,6-dienyl)-1-methyl-1,2,4-triazole (PubChem CID 123513251) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-(6-ethylocta-4,6-dienyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(6-ethylocta-4,6-dienyl)-1-methyl-1,2,4-triazole
PubChem CID123513251
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name3-(6-ethylocta-4,6-dienyl)-1-methyl-1,2,4-triazole
SMILESCC=C(C=CCCCc1ncn(C)n1)CC
InChIInChI=1S/C13H21N3/c1-4-12(5-2)9-7-6-8-10-13-14-11-16(3)15-13/h4,7,9,11H,5-6,8,10H2,1-3H3
InChIKeyORYWMTYXIHWYJJ-UHFFFAOYSA-N
XLogP3.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,7-Dimethyl-9-methylidene-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 21827471
Lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162940
5-Cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole
CID 66886607
4-Methyl-3-pent-3-enyl-1,2,4-triazole
CID 69341903
5-ethenyl-1-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1,2,4-triazole
CID 88558971
1-(Cyclohexa-1,3-dien-1-ylmethyl)-5-methyl-1,2,4-triazole
CID 89218488
5,6,7,8-Tetrahydro-[1,2,4]triazolo[5,1-a]isoquinoline
CID 91358727
4-(6-Methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole
CID 123155448
4-Methyl-3-penta-1,3-dien-2-yl-1,2,4-triazole
CID 123675277
5-Ethenyl-6-methyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 123819444
1-(2-Ethylbuta-1,3-dienyl)-5-propyl-1,2,4-triazole
CID 123994001
5-(4-Methylhepta-1,3-dien-2-yl)-1-propan-2-yl-1,2,4-triazole
CID 124024347

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethylocta-4,6-dienyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(6-ethylocta-4,6-dienyl)-1-methyl-1,2,4-triazole (CID 123513251) is 3-(6-ethylocta-4,6-dienyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(6-ethylocta-4,6-dienyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(6-ethylocta-4,6-dienyl)-1-methyl-1,2,4-triazole is CC=C(C=CCCCc1ncn(C)n1)CC.
What is the InChIKey of 3-(6-ethylocta-4,6-dienyl)-1-methyl-1,2,4-triazole?
The InChIKey is ORYWMTYXIHWYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-4-12(5-2)9-7-6-8-10-13-14-11-16(3)15-13/h4,7,9,11H,5-6,8,10H2,1-3H3.
What are the key properties of 3-(6-ethylocta-4,6-dienyl)-1-methyl-1,2,4-triazole?
3-(6-ethylocta-4,6-dienyl)-1-methyl-1,2,4-triazole has a molecular weight of 219.33 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethylocta-4,6-dienyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 123513251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).