1-(6,6-dimethylheptyl)-4-propyltriazole

C14H27N3 — CID 157335389

IUPAC1-(6,6-dimethylheptyl)-4-propyltriazole
SMILESCCCc1cn(CCCCCC(C)(C)C)nn1
InChIInChI=1S/C14H27N3/c1-5-9-13-12-17(16-15-13)11-8-6-7-10-14(2,3)4/h12H,5-11H2,1-4H3
InChIKeyTWELRMMSRGIGFR-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.84
Rot. Bonds7

About 1-(6,6-dimethylheptyl)-4-propyltriazole

1-(6,6-dimethylheptyl)-4-propyltriazole (PubChem CID 157335389) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-(6,6-dimethylheptyl)-4-propyltriazole.

Molecular Properties

Compound Name1-(6,6-dimethylheptyl)-4-propyltriazole
PubChem CID157335389
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name1-(6,6-dimethylheptyl)-4-propyltriazole
SMILESCCCc1cn(CCCCCC(C)(C)C)nn1
InChIInChI=1S/C14H27N3/c1-5-9-13-12-17(16-15-13)11-8-6-7-10-14(2,3)4/h12H,5-11H2,1-4H3
InChIKeyTWELRMMSRGIGFR-UHFFFAOYSA-N
XLogP3.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.84
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-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole
CID 138467323
1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid
CID 114210114
4-(1-hexyltriazol-4-yl)butan-1-amine
CID 104539137
4-(1-heptyltriazol-4-yl)butan-1-amine
CID 104539279
4-(1-nonyltriazol-4-yl)butan-1-amine
CID 104539136
2-(1-pentyltriazol-4-yl)ethanamine
CID 116641934
1-heptyl-4-(3-methylbutyl)triazole
CID 68683945
1-[2-[1-(5,5-dimethylhexyl)triazol-4-yl]ethyl]-3-methylpyrrolidine-2,5-dione
CID 166462563
1-hex-5-enyl-4-undecyltriazole
CID 170718913

Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dimethylheptyl)-4-propyltriazole?
The IUPAC name of 1-(6,6-dimethylheptyl)-4-propyltriazole (CID 157335389) is 1-(6,6-dimethylheptyl)-4-propyltriazole.
What is the SMILES notation for 1-(6,6-dimethylheptyl)-4-propyltriazole?
The canonical SMILES for 1-(6,6-dimethylheptyl)-4-propyltriazole is CCCc1cn(CCCCCC(C)(C)C)nn1.
What is the InChIKey of 1-(6,6-dimethylheptyl)-4-propyltriazole?
The InChIKey is TWELRMMSRGIGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-5-9-13-12-17(16-15-13)11-8-6-7-10-14(2,3)4/h12H,5-11H2,1-4H3.
What are the key properties of 1-(6,6-dimethylheptyl)-4-propyltriazole?
1-(6,6-dimethylheptyl)-4-propyltriazole has a molecular weight of 237.39 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethylheptyl)-4-propyltriazole is sourced from PubChem (CID 157335389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).