4-(5,5-dimethylhexyl)-1-(2-methylpentan-2-yl)triazole

C16H31N3 — CID 130295953

IUPAC4-(5,5-dimethylhexyl)-1-(2-methylpentan-2-yl)triazole
SMILESCCCC(C)(C)n1cc(CCCCC(C)(C)C)nn1
InChIInChI=1S/C16H31N3/c1-7-11-16(5,6)19-13-14(17-18-19)10-8-9-12-15(2,3)4/h13H,7-12H2,1-6H3
InChIKeyINDAHHYSGVSMSJ-UHFFFAOYSA-N
MW265.44 g/mol
LogP4.57
Rot. Bonds7

About 4-(5,5-dimethylhexyl)-1-(2-methylpentan-2-yl)triazole

4-(5,5-dimethylhexyl)-1-(2-methylpentan-2-yl)triazole (PubChem CID 130295953) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 4-(5,5-dimethylhexyl)-1-(2-methylpentan-2-yl)triazole.

Molecular Properties

Compound Name4-(5,5-dimethylhexyl)-1-(2-methylpentan-2-yl)triazole
PubChem CID130295953
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name4-(5,5-dimethylhexyl)-1-(2-methylpentan-2-yl)triazole
SMILESCCCC(C)(C)n1cc(CCCCC(C)(C)C)nn1
InChIInChI=1S/C16H31N3/c1-7-11-16(5,6)19-13-14(17-18-19)10-8-9-12-15(2,3)4/h13H,7-12H2,1-6H3
InChIKeyINDAHHYSGVSMSJ-UHFFFAOYSA-N
XLogP4.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.57
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
5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid
CID 114210114
4-(2-imidazol-1-ylethyl)-1-(6-methyldodecan-6-yl)triazole
CID 155431553
4-methyl-4-[3-methyl-3-[4-(3-oxobutyl)triazol-1-yl]butoxy]pentan-2-one
CID 155402352
1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole
CID 138467323
1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
4-butyl-1-hydroxytriazole
CID 70078176
1-[2,4-dimethyl-5-(4-propylcyclohexyl)pentan-2-yl]-4-propyltriazole
CID 130332849
1-(2-methylhexan-2-yl)-4-(2,4,4-trimethylhexan-2-yl)triazole
CID 176985068
N-methyl-3-[1-(2,5,5-trimethyl-7-oxooctan-2-yl)triazol-4-yl]propanamide
CID 155743160

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethylhexyl)-1-(2-methylpentan-2-yl)triazole?
The IUPAC name of 4-(5,5-dimethylhexyl)-1-(2-methylpentan-2-yl)triazole (CID 130295953) is 4-(5,5-dimethylhexyl)-1-(2-methylpentan-2-yl)triazole.
What is the SMILES notation for 4-(5,5-dimethylhexyl)-1-(2-methylpentan-2-yl)triazole?
The canonical SMILES for 4-(5,5-dimethylhexyl)-1-(2-methylpentan-2-yl)triazole is CCCC(C)(C)n1cc(CCCCC(C)(C)C)nn1.
What is the InChIKey of 4-(5,5-dimethylhexyl)-1-(2-methylpentan-2-yl)triazole?
The InChIKey is INDAHHYSGVSMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-7-11-16(5,6)19-13-14(17-18-19)10-8-9-12-15(2,3)4/h13H,7-12H2,1-6H3.
What are the key properties of 4-(5,5-dimethylhexyl)-1-(2-methylpentan-2-yl)triazole?
4-(5,5-dimethylhexyl)-1-(2-methylpentan-2-yl)triazole has a molecular weight of 265.44 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethylhexyl)-1-(2-methylpentan-2-yl)triazole is sourced from PubChem (CID 130295953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).