3-hexadecyl-5,6-dimethyl-1,2,4-triazine

C21H39N3 — CID 134998766

IUPAC3-hexadecyl-5,6-dimethyl-1,2,4-triazine
SMILESCCCCCCCCCCCCCCCCc1nnc(C)c(C)n1
InChIInChI=1S/C21H39N3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19(2)20(3)23-24-21/h4-18H2,1-3H3
InChIKeyAOMPBNYYZQNMOA-UHFFFAOYSA-N
MW333.56 g/mol
LogP6.51
Rot. Bonds15

About 3-hexadecyl-5,6-dimethyl-1,2,4-triazine

3-hexadecyl-5,6-dimethyl-1,2,4-triazine (PubChem CID 134998766) has the molecular formula C21H39N3 and a molecular weight of 333.56 g/mol. Its IUPAC name is 3-hexadecyl-5,6-dimethyl-1,2,4-triazine.

Molecular Properties

Compound Name3-hexadecyl-5,6-dimethyl-1,2,4-triazine
PubChem CID134998766
Molecular FormulaC21H39N3
Molecular Weight333.56 g/mol
Exact Mass333.31
IUPAC Name3-hexadecyl-5,6-dimethyl-1,2,4-triazine
SMILESCCCCCCCCCCCCCCCCc1nnc(C)c(C)n1
InChIInChI=1S/C21H39N3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19(2)20(3)23-24-21/h4-18H2,1-3H3
InChIKeyAOMPBNYYZQNMOA-UHFFFAOYSA-N
XLogP6.51
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-hexadecyl-5,6-dimethyl-1,2,4-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(5,6-dimethyl-1,2,4-triazin-3-yl)ethyl]-5,6-dimethyl-1,2,4-triazine
CID 121014856
4,5-dihexyl-3,6-dimethylpyridazine
CID 58250570
2-butyl-4,6-di(nonyl)-1,3,5-triazine
CID 91505211
2-methyl-4,6-di(octacosyl)-1,3,5-triazine
CID 66935655
2-methyl-4,6-di(undecyl)-1,3,5-triazine
CID 66935894
2,4-dimethyl-6-pentyl-1,3,5-triazine
CID 15211759
2,4-didecyl-6-ethyl-1,3,5-triazine
CID 123764095
2,4-dimethoxy-6-octyl-1,3,5-triazine
CID 140898891
6-octadecyl-1,3,5-triazine-2,4-diamine
CID 154108733
2,4-dioctadecyl-1,3,5-triazine
CID 91537200
2,3-dimethyl-5-undecylpyrazine
CID 57349452
2-ethyl-4,5,6-tri(heptadecyl)pyrimidine
CID 91384633

Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-5,6-dimethyl-1,2,4-triazine?
The IUPAC name of 3-hexadecyl-5,6-dimethyl-1,2,4-triazine (CID 134998766) is 3-hexadecyl-5,6-dimethyl-1,2,4-triazine.
What is the SMILES notation for 3-hexadecyl-5,6-dimethyl-1,2,4-triazine?
The canonical SMILES for 3-hexadecyl-5,6-dimethyl-1,2,4-triazine is CCCCCCCCCCCCCCCCc1nnc(C)c(C)n1.
What is the InChIKey of 3-hexadecyl-5,6-dimethyl-1,2,4-triazine?
The InChIKey is AOMPBNYYZQNMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19(2)20(3)23-24-21/h4-18H2,1-3H3.
What are the key properties of 3-hexadecyl-5,6-dimethyl-1,2,4-triazine?
3-hexadecyl-5,6-dimethyl-1,2,4-triazine has a molecular weight of 333.56 g/mol, XLogP of 6.51, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-5,6-dimethyl-1,2,4-triazine is sourced from PubChem (CID 134998766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).