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

C16H30ClN3 — CID 146377759

IUPAC3-chloro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole
SMILESCCCCCCC(C)(CCCCC)c1nnc(Cl)n1C
InChIInChI=1S/C16H30ClN3/c1-5-7-9-11-13-16(3,12-10-8-6-2)14-18-19-15(17)20(14)4/h5-13H2,1-4H3
InChIKeyUBWWYMNFTVYOEK-UHFFFAOYSA-N
MW299.89 g/mol
LogP5.28
Rot. Bonds10

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

3-chloro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole (PubChem CID 146377759) has the molecular formula C16H30ClN3 and a molecular weight of 299.89 g/mol. Its IUPAC name is 3-chloro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole
PubChem CID146377759
Molecular FormulaC16H30ClN3
Molecular Weight299.89 g/mol
Exact Mass299.21
IUPAC Name3-chloro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole
SMILESCCCCCCC(C)(CCCCC)c1nnc(Cl)n1C
InChIInChI=1S/C16H30ClN3/c1-5-7-9-11-13-16(3,12-10-8-6-2)14-18-19-15(17)20(14)4/h5-13H2,1-4H3
InChIKeyUBWWYMNFTVYOEK-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

5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole
CID 146377942
1-methyl-5-(7-methyltetradecan-7-yl)-1,2,4-triazole
CID 170409875
1-methyl-2-(6-methyldodecan-6-yl)-5-nitroimidazole
CID 146240078
4-chloro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole
CID 146377588
2-chloro-1-methyl-4-(6-methyldodecan-6-yl)pyrrole
CID 146378002
3-iodo-1,5-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
CID 146378442
2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole
CID 146377615
1,3,5-trimethyl-2-(6-methyldodecan-6-yl)pyrrole
CID 146376804
3,4,5-trichloro-1-(5-methyldodecan-5-yl)pyrazole
CID 146377204
1-(7-methyltetradecan-7-yl)-1,3-diazetidine
CID 139436879
4-bromo-2-chloro-5-(6-methyldodecan-6-yl)-1,3-oxazole
CID 146379375
3-methyl-5-(7-methyltridecan-7-yl)-1,3,4-oxadiazol-2-one
CID 154968110

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole?
The IUPAC name of 3-chloro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole (CID 146377759) is 3-chloro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole is CCCCCCC(C)(CCCCC)c1nnc(Cl)n1C.
What is the InChIKey of 3-chloro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole?
The InChIKey is UBWWYMNFTVYOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30ClN3/c1-5-7-9-11-13-16(3,12-10-8-6-2)14-18-19-15(17)20(14)4/h5-13H2,1-4H3.
What are the key properties of 3-chloro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole?
3-chloro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-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 3-chloro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole is sourced from PubChem (CID 146377759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).