2-chloro-4-penta-1,3-dien-2-yl-6-pent-2-en-2-yl-1,3,5-triazine

C13H16ClN3 — CID 123599205

IUPAC2-chloro-4-penta-1,3-dien-2-yl-6-pent-2-en-2-yl-1,3,5-triazine
SMILESC=C(C=CC)c1nc(Cl)nc(C(C)=CCC)n1
InChIInChI=1S/C13H16ClN3/c1-5-7-9(3)11-15-12(10(4)8-6-2)17-13(14)16-11/h5,7-8H,3,6H2,1-2,4H3
InChIKeyGLOJHTSDBDKMOX-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.93
Rot. Bonds4

About 2-chloro-4-penta-1,3-dien-2-yl-6-pent-2-en-2-yl-1,3,5-triazine

2-chloro-4-penta-1,3-dien-2-yl-6-pent-2-en-2-yl-1,3,5-triazine (PubChem CID 123599205) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-chloro-4-penta-1,3-dien-2-yl-6-pent-2-en-2-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-penta-1,3-dien-2-yl-6-pent-2-en-2-yl-1,3,5-triazine
PubChem CID123599205
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name2-chloro-4-penta-1,3-dien-2-yl-6-pent-2-en-2-yl-1,3,5-triazine
SMILESC=C(C=CC)c1nc(Cl)nc(C(C)=CCC)n1
InChIInChI=1S/C13H16ClN3/c1-5-7-9(3)11-15-12(10(4)8-6-2)17-13(14)16-11/h5,7-8H,3,6H2,1-2,4H3
InChIKeyGLOJHTSDBDKMOX-UHFFFAOYSA-N
XLogP3.93
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-penta-1,3-dien-2-yl-6-pent-2-en-2-yl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-penta-1,3-dien-2-yl-6-pent-2-en-2-yl-1,3,5-triazine (CID 123599205) is 2-chloro-4-penta-1,3-dien-2-yl-6-pent-2-en-2-yl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-penta-1,3-dien-2-yl-6-pent-2-en-2-yl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-penta-1,3-dien-2-yl-6-pent-2-en-2-yl-1,3,5-triazine is C=C(C=CC)c1nc(Cl)nc(C(C)=CCC)n1.
What is the InChIKey of 2-chloro-4-penta-1,3-dien-2-yl-6-pent-2-en-2-yl-1,3,5-triazine?
The InChIKey is GLOJHTSDBDKMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-5-7-9(3)11-15-12(10(4)8-6-2)17-13(14)16-11/h5,7-8H,3,6H2,1-2,4H3.
What are the key properties of 2-chloro-4-penta-1,3-dien-2-yl-6-pent-2-en-2-yl-1,3,5-triazine?
2-chloro-4-penta-1,3-dien-2-yl-6-pent-2-en-2-yl-1,3,5-triazine has a molecular weight of 249.74 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-penta-1,3-dien-2-yl-6-pent-2-en-2-yl-1,3,5-triazine is sourced from PubChem (CID 123599205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).