2-butan-2-yl-4-chloro-6-cyclopentyl-1,3,5-triazine

C12H18ClN3 — CID 145007379

IUPAC2-butan-2-yl-4-chloro-6-cyclopentyl-1,3,5-triazine
SMILESCCC(C)c1nc(Cl)nc(C2CCCC2)n1
InChIInChI=1S/C12H18ClN3/c1-3-8(2)10-14-11(16-12(13)15-10)9-6-4-5-7-9/h8-9H,3-7H2,1-2H3
InChIKeyGVIBZCXVNCMYKE-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.70
Rot. Bonds3

About 2-butan-2-yl-4-chloro-6-cyclopentyl-1,3,5-triazine

2-butan-2-yl-4-chloro-6-cyclopentyl-1,3,5-triazine (PubChem CID 145007379) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-butan-2-yl-4-chloro-6-cyclopentyl-1,3,5-triazine.

Molecular Properties

Compound Name2-butan-2-yl-4-chloro-6-cyclopentyl-1,3,5-triazine
PubChem CID145007379
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name2-butan-2-yl-4-chloro-6-cyclopentyl-1,3,5-triazine
SMILESCCC(C)c1nc(Cl)nc(C2CCCC2)n1
InChIInChI=1S/C12H18ClN3/c1-3-8(2)10-14-11(16-12(13)15-10)9-6-4-5-7-9/h8-9H,3-7H2,1-2H3
InChIKeyGVIBZCXVNCMYKE-UHFFFAOYSA-N
XLogP3.70
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-chloro-6-cyclopentyl-1,3,5-triazine?
The IUPAC name of 2-butan-2-yl-4-chloro-6-cyclopentyl-1,3,5-triazine (CID 145007379) is 2-butan-2-yl-4-chloro-6-cyclopentyl-1,3,5-triazine.
What is the SMILES notation for 2-butan-2-yl-4-chloro-6-cyclopentyl-1,3,5-triazine?
The canonical SMILES for 2-butan-2-yl-4-chloro-6-cyclopentyl-1,3,5-triazine is CCC(C)c1nc(Cl)nc(C2CCCC2)n1.
What is the InChIKey of 2-butan-2-yl-4-chloro-6-cyclopentyl-1,3,5-triazine?
The InChIKey is GVIBZCXVNCMYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-3-8(2)10-14-11(16-12(13)15-10)9-6-4-5-7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-butan-2-yl-4-chloro-6-cyclopentyl-1,3,5-triazine?
2-butan-2-yl-4-chloro-6-cyclopentyl-1,3,5-triazine has a molecular weight of 239.75 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-chloro-6-cyclopentyl-1,3,5-triazine is sourced from PubChem (CID 145007379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).