2-chloro-4,6-bis(3-methylbutyl)-1,3,5-triazine

C13H22ClN3 — CID 135057235

IUPAC2-chloro-4,6-bis(3-methylbutyl)-1,3,5-triazine
SMILESCC(C)CCc1nc(Cl)nc(CCC(C)C)n1
InChIInChI=1S/C13H22ClN3/c1-9(2)5-7-11-15-12(8-6-10(3)4)17-13(14)16-11/h9-10H,5-8H2,1-4H3
InChIKeyNIBNSPQBDMQORP-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.70
Rot. Bonds6

About 2-chloro-4,6-bis(3-methylbutyl)-1,3,5-triazine

2-chloro-4,6-bis(3-methylbutyl)-1,3,5-triazine (PubChem CID 135057235) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 2-chloro-4,6-bis(3-methylbutyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4,6-bis(3-methylbutyl)-1,3,5-triazine
PubChem CID135057235
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name2-chloro-4,6-bis(3-methylbutyl)-1,3,5-triazine
SMILESCC(C)CCc1nc(Cl)nc(CCC(C)C)n1
InChIInChI=1S/C13H22ClN3/c1-9(2)5-7-11-15-12(8-6-10(3)4)17-13(14)16-11/h9-10H,5-8H2,1-4H3
InChIKeyNIBNSPQBDMQORP-UHFFFAOYSA-N
XLogP3.70
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4,6-bis(3-methylbutyl)-1,3,5-triazine 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 2-chloro-4,6-bis(3-methylbutyl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4,6-bis(3-methylbutyl)-1,3,5-triazine (CID 135057235) is 2-chloro-4,6-bis(3-methylbutyl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4,6-bis(3-methylbutyl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4,6-bis(3-methylbutyl)-1,3,5-triazine is CC(C)CCc1nc(Cl)nc(CCC(C)C)n1.
What is the InChIKey of 2-chloro-4,6-bis(3-methylbutyl)-1,3,5-triazine?
The InChIKey is NIBNSPQBDMQORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-9(2)5-7-11-15-12(8-6-10(3)4)17-13(14)16-11/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-chloro-4,6-bis(3-methylbutyl)-1,3,5-triazine?
2-chloro-4,6-bis(3-methylbutyl)-1,3,5-triazine has a molecular weight of 255.79 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-bis(3-methylbutyl)-1,3,5-triazine is sourced from PubChem (CID 135057235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).