5-bromo-1-methyl-3-(6-methyldodecan-6-yl)-1,2,4-triazole

C16H30BrN3 — CID 146377893

IUPAC5-bromo-1-methyl-3-(6-methyldodecan-6-yl)-1,2,4-triazole
SMILESCCCCCCC(C)(CCCCC)c1nc(Br)n(C)n1
InChIInChI=1S/C16H30BrN3/c1-5-7-9-11-13-16(3,12-10-8-6-2)14-18-15(17)20(4)19-14/h5-13H2,1-4H3
InChIKeyDJAWCCSKUQFHGA-UHFFFAOYSA-N
MW344.34 g/mol
LogP5.39
Rot. Bonds10

About 5-bromo-1-methyl-3-(6-methyldodecan-6-yl)-1,2,4-triazole

5-bromo-1-methyl-3-(6-methyldodecan-6-yl)-1,2,4-triazole (PubChem CID 146377893) has the molecular formula C16H30BrN3 and a molecular weight of 344.34 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-(6-methyldodecan-6-yl)-1,2,4-triazole.

Molecular Properties

Compound Name5-bromo-1-methyl-3-(6-methyldodecan-6-yl)-1,2,4-triazole
PubChem CID146377893
Molecular FormulaC16H30BrN3
Molecular Weight344.34 g/mol
Exact Mass343.16
IUPAC Name5-bromo-1-methyl-3-(6-methyldodecan-6-yl)-1,2,4-triazole
SMILESCCCCCCC(C)(CCCCC)c1nc(Br)n(C)n1
InChIInChI=1S/C16H30BrN3/c1-5-7-9-11-13-16(3,12-10-8-6-2)14-18-15(17)20(4)19-14/h5-13H2,1-4H3
InChIKeyDJAWCCSKUQFHGA-UHFFFAOYSA-N
XLogP5.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.34
LogP ≤ 55.39
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

3-Fluoro-1-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole
CID 146377755
5-Fluoro-1-methyl-3-(6-methyldodecan-6-yl)-1,2,4-triazole
CID 146377765
3-Fluoro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole
CID 146377793
(5-Dodecan-5-yl-1-methyl-1,2,4-triazol-3-yl) hypofluorite
CID 155116285
5-Dodecan-6-yl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 169602953
5-Bromo-3-tert-butyl-1-[(2-fluorospiro[2.3]hexan-5-yl)methyl]-1,2,4-triazole
CID 167961689
1-Ethyl-3-tridecan-7-yl-1,2,4-triazole
CID 126500080
1-Methyl-5-(3-methylnonan-2-yl)-1,2,4-triazole
CID 129029657
3,5-Bis(3,3-dimethylbutyl)-1-methyl-1,2,4-triazole
CID 129228458
1,5-Dimethyl-3-undecan-6-yl-1,2,4-triazole
CID 130371933
3-Hexadecan-8-yl-1-propyl-1,2,4-triazole
CID 131990673
3-(5-Methyldecan-5-yl)-1-propan-2-yl-1,2,4-triazole
CID 138574772

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-(6-methyldodecan-6-yl)-1,2,4-triazole?
The IUPAC name of 5-bromo-1-methyl-3-(6-methyldodecan-6-yl)-1,2,4-triazole (CID 146377893) is 5-bromo-1-methyl-3-(6-methyldodecan-6-yl)-1,2,4-triazole.
What is the SMILES notation for 5-bromo-1-methyl-3-(6-methyldodecan-6-yl)-1,2,4-triazole?
The canonical SMILES for 5-bromo-1-methyl-3-(6-methyldodecan-6-yl)-1,2,4-triazole is CCCCCCC(C)(CCCCC)c1nc(Br)n(C)n1.
What is the InChIKey of 5-bromo-1-methyl-3-(6-methyldodecan-6-yl)-1,2,4-triazole?
The InChIKey is DJAWCCSKUQFHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30BrN3/c1-5-7-9-11-13-16(3,12-10-8-6-2)14-18-15(17)20(4)19-14/h5-13H2,1-4H3.
What are the key properties of 5-bromo-1-methyl-3-(6-methyldodecan-6-yl)-1,2,4-triazole?
5-bromo-1-methyl-3-(6-methyldodecan-6-yl)-1,2,4-triazole has a molecular weight of 344.34 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-(6-methyldodecan-6-yl)-1,2,4-triazole is sourced from PubChem (CID 146377893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).