1-(6,6-dimethylhept-4-ynyl)-4-ethyltriazole

C13H21N3 — CID 161179735

IUPAC1-(6,6-dimethylhept-4-ynyl)-4-ethyltriazole
SMILESCCc1cn(CCCC#CC(C)(C)C)nn1
InChIInChI=1S/C13H21N3/c1-5-12-11-16(15-14-12)10-8-6-7-9-13(2,3)4/h11H,5-6,8,10H2,1-4H3
InChIKeyWSNNJZPODGKTRG-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.67
Rot. Bonds4

About 1-(6,6-dimethylhept-4-ynyl)-4-ethyltriazole

1-(6,6-dimethylhept-4-ynyl)-4-ethyltriazole (PubChem CID 161179735) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-(6,6-dimethylhept-4-ynyl)-4-ethyltriazole.

Molecular Properties

Compound Name1-(6,6-dimethylhept-4-ynyl)-4-ethyltriazole
PubChem CID161179735
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name1-(6,6-dimethylhept-4-ynyl)-4-ethyltriazole
SMILESCCc1cn(CCCC#CC(C)(C)C)nn1
InChIInChI=1S/C13H21N3/c1-5-12-11-16(15-14-12)10-8-6-7-9-13(2,3)4/h11H,5-6,8,10H2,1-4H3
InChIKeyWSNNJZPODGKTRG-UHFFFAOYSA-N
XLogP2.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
3-(4-ethyltriazol-1-yl)propan-1-ol
CID 115012060
3-(4-ethyltriazol-1-yl)-N-propan-2-ylpropan-1-amine
CID 146611459
bis(1,4-diethyltriazole);ethane
CID 160569546
CID 169190126
CID 169190126
4-ethyl-1-(fluoromethyl)triazole
CID 89457557
1-(6,6-dimethylheptyl)-4-propyltriazole
CID 157335389
1-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole
CID 155620964
2-methyl-N-[(1-octyltriazol-4-yl)methyl]propan-2-amine
CID 66191679
4-ethyl-1-(2-methylpropyl)triazole
CID 89281755
1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole
CID 138467323
4-heptyl-1-octyltriazole
CID 146568784

Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dimethylhept-4-ynyl)-4-ethyltriazole?
The IUPAC name of 1-(6,6-dimethylhept-4-ynyl)-4-ethyltriazole (CID 161179735) is 1-(6,6-dimethylhept-4-ynyl)-4-ethyltriazole.
What is the SMILES notation for 1-(6,6-dimethylhept-4-ynyl)-4-ethyltriazole?
The canonical SMILES for 1-(6,6-dimethylhept-4-ynyl)-4-ethyltriazole is CCc1cn(CCCC#CC(C)(C)C)nn1.
What is the InChIKey of 1-(6,6-dimethylhept-4-ynyl)-4-ethyltriazole?
The InChIKey is WSNNJZPODGKTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-5-12-11-16(15-14-12)10-8-6-7-9-13(2,3)4/h11H,5-6,8,10H2,1-4H3.
What are the key properties of 1-(6,6-dimethylhept-4-ynyl)-4-ethyltriazole?
1-(6,6-dimethylhept-4-ynyl)-4-ethyltriazole has a molecular weight of 219.33 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethylhept-4-ynyl)-4-ethyltriazole is sourced from PubChem (CID 161179735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).