2-but-1-en-2-yl-4-[(4E,6Z)-octa-4,6-dien-1-yn-4-yl]-6-phenyl-1,3,5-triazine

C21H21N3 — CID 143271767

IUPAC2-but-1-en-2-yl-4-[(4E,6Z)-octa-4,6-dien-1-yn-4-yl]-6-phenyl-1,3,5-triazine
SMILESC#CC/C(=C\C=C/C)c1nc(C(=C)CC)nc(-c2ccccc2)n1
InChIInChI=1S/C21H21N3/c1-5-8-13-17(12-6-2)20-22-19(16(4)7-3)23-21(24-20)18-14-10-9-11-15-18/h2,5,8-11,13-15H,4,7,12H2,1,3H3/b8-5-,17-13+
InChIKeyZVLWLMBLXJODCT-KERZFVRCSA-N
MW315.42 g/mol
LogP4.94
Rot. Bonds6

About 2-but-1-en-2-yl-4-[(4E,6Z)-octa-4,6-dien-1-yn-4-yl]-6-phenyl-1,3,5-triazine

2-but-1-en-2-yl-4-[(4E,6Z)-octa-4,6-dien-1-yn-4-yl]-6-phenyl-1,3,5-triazine (PubChem CID 143271767) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-but-1-en-2-yl-4-[(4E,6Z)-octa-4,6-dien-1-yn-4-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-but-1-en-2-yl-4-[(4E,6Z)-octa-4,6-dien-1-yn-4-yl]-6-phenyl-1,3,5-triazine
PubChem CID143271767
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name2-but-1-en-2-yl-4-[(4E,6Z)-octa-4,6-dien-1-yn-4-yl]-6-phenyl-1,3,5-triazine
SMILESC#CC/C(=C\C=C/C)c1nc(C(=C)CC)nc(-c2ccccc2)n1
InChIInChI=1S/C21H21N3/c1-5-8-13-17(12-6-2)20-22-19(16(4)7-3)23-21(24-20)18-14-10-9-11-15-18/h2,5,8-11,13-15H,4,7,12H2,1,3H3/b8-5-,17-13+
InChIKeyZVLWLMBLXJODCT-KERZFVRCSA-N
XLogP4.94
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-but-1-en-2-yl-4-[(4E,6Z)-octa-4,6-dien-1-yn-4-yl]-6-phenyl-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-6-naphthalen-2-yl-1,3,5-triazine
CID 170201341
2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-6-phenyl-1,3,5-triazine
CID 135197445
2-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145217979
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-[(3E,5Z)-hepta-3,5-dien-3-yl]carbazole
CID 126728070
bromomethane;2-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 145073108
ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;propane;prop-1-ene
CID 145452849
4-octa-2,4-dien-3-yl-6-phenyl-1,3,5-triazin-2-amine
CID 123718763
2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-(4-methylphenyl)-6-phenyl-1,3,5-triazine
CID 144632071
5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-phenylpyrimidine
CID 139472537
2-[9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]-9-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]carbazole
CID 155205569
2-ethynyl-4,6-diphenyl-1,3,5-triazine
CID 146852483
2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]-6-[4-[3-[(1E)-2-[4-[4-(4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]phenyl]-1,3,5-triazine
CID 130439865

Frequently Asked Questions

What is the IUPAC name of 2-but-1-en-2-yl-4-[(4E,6Z)-octa-4,6-dien-1-yn-4-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-but-1-en-2-yl-4-[(4E,6Z)-octa-4,6-dien-1-yn-4-yl]-6-phenyl-1,3,5-triazine (CID 143271767) is 2-but-1-en-2-yl-4-[(4E,6Z)-octa-4,6-dien-1-yn-4-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-but-1-en-2-yl-4-[(4E,6Z)-octa-4,6-dien-1-yn-4-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-but-1-en-2-yl-4-[(4E,6Z)-octa-4,6-dien-1-yn-4-yl]-6-phenyl-1,3,5-triazine is C#CC/C(=C\C=C/C)c1nc(C(=C)CC)nc(-c2ccccc2)n1.
What is the InChIKey of 2-but-1-en-2-yl-4-[(4E,6Z)-octa-4,6-dien-1-yn-4-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is ZVLWLMBLXJODCT-KERZFVRCSA-N. The full InChI is InChI=1S/C21H21N3/c1-5-8-13-17(12-6-2)20-22-19(16(4)7-3)23-21(24-20)18-14-10-9-11-15-18/h2,5,8-11,13-15H,4,7,12H2,1,3H3/b8-5-,17-13+.
What are the key properties of 2-but-1-en-2-yl-4-[(4E,6Z)-octa-4,6-dien-1-yn-4-yl]-6-phenyl-1,3,5-triazine?
2-but-1-en-2-yl-4-[(4E,6Z)-octa-4,6-dien-1-yn-4-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 315.42 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-en-2-yl-4-[(4E,6Z)-octa-4,6-dien-1-yn-4-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 143271767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).