2-cyclohepta-1,3,6-trien-1-yl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1,4-dihydro-1,3,5-triazine

C17H21N3 — CID 137386480

IUPAC2-cyclohepta-1,3,6-trien-1-yl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1,4-dihydro-1,3,5-triazine
SMILESC/C=C\C(=C/CC)C1N=CNC(C2=CC=CCC=C2)=N1
InChIInChI=1S/C17H21N3/c1-3-9-14(10-4-2)16-18-13-19-17(20-16)15-11-7-5-6-8-12-15/h3,5,7-13,16H,4,6H2,1-2H3,(H,18,19,20)/b9-3-,14-10+
InChIKeyUHVHWDWSRRERQF-HYFZIKBYSA-N
MW267.38 g/mol
LogP3.70
Rot. Bonds4

About 2-cyclohepta-1,3,6-trien-1-yl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1,4-dihydro-1,3,5-triazine

2-cyclohepta-1,3,6-trien-1-yl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1,4-dihydro-1,3,5-triazine (PubChem CID 137386480) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 2-cyclohepta-1,3,6-trien-1-yl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohepta-1,3,6-trien-1-yl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1,4-dihydro-1,3,5-triazine
PubChem CID137386480
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name2-cyclohepta-1,3,6-trien-1-yl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1,4-dihydro-1,3,5-triazine
SMILESC/C=C\C(=C/CC)C1N=CNC(C2=CC=CCC=C2)=N1
InChIInChI=1S/C17H21N3/c1-3-9-14(10-4-2)16-18-13-19-17(20-16)15-11-7-5-6-8-12-15/h3,5,7-13,16H,4,6H2,1-2H3,(H,18,19,20)/b9-3-,14-10+
InChIKeyUHVHWDWSRRERQF-HYFZIKBYSA-N
XLogP3.70
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
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-cyclohepta-1,3,6-trien-1-yl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-cyclohepta-1,3,6-trien-1-yl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1,4-dihydro-1,3,5-triazine (CID 137386480) is 2-cyclohepta-1,3,6-trien-1-yl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-cyclohepta-1,3,6-trien-1-yl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-cyclohepta-1,3,6-trien-1-yl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1,4-dihydro-1,3,5-triazine is C/C=C\C(=C/CC)C1N=CNC(C2=CC=CCC=C2)=N1.
What is the InChIKey of 2-cyclohepta-1,3,6-trien-1-yl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1,4-dihydro-1,3,5-triazine?
The InChIKey is UHVHWDWSRRERQF-HYFZIKBYSA-N. The full InChI is InChI=1S/C17H21N3/c1-3-9-14(10-4-2)16-18-13-19-17(20-16)15-11-7-5-6-8-12-15/h3,5,7-13,16H,4,6H2,1-2H3,(H,18,19,20)/b9-3-,14-10+.
What are the key properties of 2-cyclohepta-1,3,6-trien-1-yl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1,4-dihydro-1,3,5-triazine?
2-cyclohepta-1,3,6-trien-1-yl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1,4-dihydro-1,3,5-triazine has a molecular weight of 267.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-1,3,6-trien-1-yl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 137386480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).