1-chloro-3,5-dipentyl-2,4-dihydrotriazine

C13H26ClN3 — CID 87316992

IUPAC1-chloro-3,5-dipentyl-2,4-dihydrotriazine
SMILESCCCCCC1=CN(Cl)NN(CCCCC)C1
InChIInChI=1S/C13H26ClN3/c1-3-5-7-9-13-11-16(10-8-6-4-2)15-17(14)12-13/h12,15H,3-11H2,1-2H3
InChIKeyUSYZZIGGVDHNKR-UHFFFAOYSA-N
MW259.82 g/mol
LogP3.83
Rot. Bonds8

About 1-chloro-3,5-dipentyl-2,4-dihydrotriazine

1-chloro-3,5-dipentyl-2,4-dihydrotriazine (PubChem CID 87316992) has the molecular formula C13H26ClN3 and a molecular weight of 259.82 g/mol. Its IUPAC name is 1-chloro-3,5-dipentyl-2,4-dihydrotriazine.

Molecular Properties

Compound Name1-chloro-3,5-dipentyl-2,4-dihydrotriazine
PubChem CID87316992
Molecular FormulaC13H26ClN3
Molecular Weight259.82 g/mol
Exact Mass259.18
IUPAC Name1-chloro-3,5-dipentyl-2,4-dihydrotriazine
SMILESCCCCCC1=CN(Cl)NN(CCCCC)C1
InChIInChI=1S/C13H26ClN3/c1-3-5-7-9-13-11-16(10-8-6-4-2)15-17(14)12-13/h12,15H,3-11H2,1-2H3
InChIKeyUSYZZIGGVDHNKR-UHFFFAOYSA-N
XLogP3.83
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.82
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chloro-3,5-dipentyl-2,4-dihydrotriazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,5-dipentyl-2,4-dihydrotriazine?
The IUPAC name of 1-chloro-3,5-dipentyl-2,4-dihydrotriazine (CID 87316992) is 1-chloro-3,5-dipentyl-2,4-dihydrotriazine.
What is the SMILES notation for 1-chloro-3,5-dipentyl-2,4-dihydrotriazine?
The canonical SMILES for 1-chloro-3,5-dipentyl-2,4-dihydrotriazine is CCCCCC1=CN(Cl)NN(CCCCC)C1.
What is the InChIKey of 1-chloro-3,5-dipentyl-2,4-dihydrotriazine?
The InChIKey is USYZZIGGVDHNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClN3/c1-3-5-7-9-13-11-16(10-8-6-4-2)15-17(14)12-13/h12,15H,3-11H2,1-2H3.
What are the key properties of 1-chloro-3,5-dipentyl-2,4-dihydrotriazine?
1-chloro-3,5-dipentyl-2,4-dihydrotriazine has a molecular weight of 259.82 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,5-dipentyl-2,4-dihydrotriazine is sourced from PubChem (CID 87316992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).