5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole

C16H30ClN3 — CID 146377942

IUPAC5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole
SMILESCCCCCCC(C)(CCCCC)c1nnn(C)c1Cl
InChIInChI=1S/C16H30ClN3/c1-5-7-9-11-13-16(3,12-10-8-6-2)14-15(17)20(4)19-18-14/h5-13H2,1-4H3
InChIKeyLXHKJFMPFZUPBH-UHFFFAOYSA-N
MW299.89 g/mol
LogP5.28
Rot. Bonds10

About 5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole

5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole (PubChem CID 146377942) has the molecular formula C16H30ClN3 and a molecular weight of 299.89 g/mol. Its IUPAC name is 5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole.

Molecular Properties

Compound Name5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole
PubChem CID146377942
Molecular FormulaC16H30ClN3
Molecular Weight299.89 g/mol
Exact Mass299.21
IUPAC Name5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole
SMILESCCCCCCC(C)(CCCCC)c1nnn(C)c1Cl
InChIInChI=1S/C16H30ClN3/c1-5-7-9-11-13-16(3,12-10-8-6-2)14-15(17)20(4)19-18-14/h5-13H2,1-4H3
InChIKeyLXHKJFMPFZUPBH-UHFFFAOYSA-N
XLogP5.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.89
LogP ≤ 55.28
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-chloro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole
CID 146377759
5-fluoro-1,4-dimethyl-3-(6-methyldodecan-6-yl)pyrazole
CID 146376862
5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
CID 146376882
1-methyl-5-(7-methyltetradecan-7-yl)-1,2,4-triazole
CID 170409875
5-chloro-2-methoxy-4-(5-methyldodecan-5-yl)-1,3-oxazole
CID 146379373
3-iodo-1,5-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
CID 146378442
4-chloro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole
CID 146377588
2-chloro-1-methyl-4-(6-methyldodecan-6-yl)pyrrole
CID 146378002
2-chloro-2-methylheptadecane
CID 19869804
3-methyl-5-(7-methyltridecan-7-yl)-1,3,4-oxadiazol-2-one
CID 154968110
4,5-ditert-butyl-1-hexyltriazole
CID 69387197
azane;2-chloro-2-methyltridecane
CID 87093642

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole?
The IUPAC name of 5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole (CID 146377942) is 5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole.
What is the SMILES notation for 5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole?
The canonical SMILES for 5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole is CCCCCCC(C)(CCCCC)c1nnn(C)c1Cl.
What is the InChIKey of 5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole?
The InChIKey is LXHKJFMPFZUPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30ClN3/c1-5-7-9-11-13-16(3,12-10-8-6-2)14-15(17)20(4)19-18-14/h5-13H2,1-4H3.
What are the key properties of 5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole?
5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole has a molecular weight of 299.89 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole is sourced from PubChem (CID 146377942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).