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

C17H30ClN3 — CID 122487882

IUPAC2-chloro-4,6-bis(3-ethylpentan-3-yl)-1,3,5-triazine
SMILESCCC(CC)(CC)c1nc(Cl)nc(C(CC)(CC)CC)n1
InChIInChI=1S/C17H30ClN3/c1-7-16(8-2,9-3)13-19-14(21-15(18)20-13)17(10-4,11-5)12-6/h7-12H2,1-6H3
InChIKeyZPIXAVZFBDMWGF-UHFFFAOYSA-N
MW311.90 g/mol
LogP5.46
Rot. Bonds8

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

2-chloro-4,6-bis(3-ethylpentan-3-yl)-1,3,5-triazine (PubChem CID 122487882) has the molecular formula C17H30ClN3 and a molecular weight of 311.90 g/mol. Its IUPAC name is 2-chloro-4,6-bis(3-ethylpentan-3-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4,6-bis(3-ethylpentan-3-yl)-1,3,5-triazine
PubChem CID122487882
Molecular FormulaC17H30ClN3
Molecular Weight311.90 g/mol
Exact Mass311.21
IUPAC Name2-chloro-4,6-bis(3-ethylpentan-3-yl)-1,3,5-triazine
SMILESCCC(CC)(CC)c1nc(Cl)nc(C(CC)(CC)CC)n1
InChIInChI=1S/C17H30ClN3/c1-7-16(8-2,9-3)13-19-14(21-15(18)20-13)17(10-4,11-5)12-6/h7-12H2,1-6H3
InChIKeyZPIXAVZFBDMWGF-UHFFFAOYSA-N
XLogP5.46
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.90
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-bis(3-ethylpentan-3-yl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4,6-bis(3-ethylpentan-3-yl)-1,3,5-triazine (CID 122487882) is 2-chloro-4,6-bis(3-ethylpentan-3-yl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4,6-bis(3-ethylpentan-3-yl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4,6-bis(3-ethylpentan-3-yl)-1,3,5-triazine is CCC(CC)(CC)c1nc(Cl)nc(C(CC)(CC)CC)n1.
What is the InChIKey of 2-chloro-4,6-bis(3-ethylpentan-3-yl)-1,3,5-triazine?
The InChIKey is ZPIXAVZFBDMWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30ClN3/c1-7-16(8-2,9-3)13-19-14(21-15(18)20-13)17(10-4,11-5)12-6/h7-12H2,1-6H3.
What are the key properties of 2-chloro-4,6-bis(3-ethylpentan-3-yl)-1,3,5-triazine?
2-chloro-4,6-bis(3-ethylpentan-3-yl)-1,3,5-triazine has a molecular weight of 311.90 g/mol, XLogP of 5.46, 8 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-ethylpentan-3-yl)-1,3,5-triazine is sourced from PubChem (CID 122487882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).