2,4-bis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine;ethane

C21H31N3 — CID 144983703

IUPAC2,4-bis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine;ethane
SMILESC=C/C=C(\C=C/C)c1ncnc(C(/C=C\C)=C/C=C)n1.CC.CC
InChIInChI=1S/C17H19N3.2C2H6/c1-5-9-14(10-6-2)16-18-13-19-17(20-16)15(11-7-3)12-8-4;2*1-2/h5-13H,1,3H2,2,4H3;2*1-2H3/b10-6-,12-8-,14-9+,15-11+;;
InChIKeyXJWWQTXQUBAHSZ-SXRYJNILSA-N
MW325.50 g/mol
LogP6.22
Rot. Bonds6

About 2,4-bis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine;ethane

2,4-bis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine;ethane (PubChem CID 144983703) has the molecular formula C21H31N3 and a molecular weight of 325.50 g/mol. Its IUPAC name is 2,4-bis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine;ethane.

Molecular Properties

Compound Name2,4-bis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine;ethane
PubChem CID144983703
Molecular FormulaC21H31N3
Molecular Weight325.50 g/mol
Exact Mass325.25
IUPAC Name2,4-bis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine;ethane
SMILESC=C/C=C(\C=C/C)c1ncnc(C(/C=C\C)=C/C=C)n1.CC.CC
InChIInChI=1S/C17H19N3.2C2H6/c1-5-9-14(10-6-2)16-18-13-19-17(20-16)15(11-7-3)12-8-4;2*1-2/h5-13H,1,3H2,2,4H3;2*1-2H3/b10-6-,12-8-,14-9+,15-11+;;
InChIKeyXJWWQTXQUBAHSZ-SXRYJNILSA-N
XLogP6.22
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4-bis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine;ethane 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 2,4-bis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine;ethane?
The IUPAC name of 2,4-bis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine;ethane (CID 144983703) is 2,4-bis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine;ethane.
What is the SMILES notation for 2,4-bis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine;ethane?
The canonical SMILES for 2,4-bis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine;ethane is C=C/C=C(\C=C/C)c1ncnc(C(/C=C\C)=C/C=C)n1.CC.CC.
What is the InChIKey of 2,4-bis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine;ethane?
The InChIKey is XJWWQTXQUBAHSZ-SXRYJNILSA-N. The full InChI is InChI=1S/C17H19N3.2C2H6/c1-5-9-14(10-6-2)16-18-13-19-17(20-16)15(11-7-3)12-8-4;2*1-2/h5-13H,1,3H2,2,4H3;2*1-2H3/b10-6-,12-8-,14-9+,15-11+;;.
What are the key properties of 2,4-bis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine;ethane?
2,4-bis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine;ethane has a molecular weight of 325.50 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine;ethane is sourced from PubChem (CID 144983703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).