3-pentyl-2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazine

C25H28N4 — CID 4617413

IUPAC3-pentyl-2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazine
SMILESCCCCCC1N(c2ccccc2)N=C(c2ccccc2)NN1c1ccccc1
InChIInChI=1S/C25H28N4/c1-2-3-7-20-24-28(22-16-10-5-11-17-22)26-25(21-14-8-4-9-15-21)27-29(24)23-18-12-6-13-19-23/h4-6,8-19,24H,2-3,7,20H2,1H3,(H,26,27)
InChIKeyKRLMFOALWUIPLT-UHFFFAOYSA-N
MW384.53 g/mol
LogP5.79
Rot. Bonds7

About 3-pentyl-2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazine

3-pentyl-2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazine (PubChem CID 4617413) has the molecular formula C25H28N4 and a molecular weight of 384.53 g/mol. Its IUPAC name is 3-pentyl-2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-pentyl-2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazine
PubChem CID4617413
Molecular FormulaC25H28N4
Molecular Weight384.53 g/mol
Exact Mass384.23
IUPAC Name3-pentyl-2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazine
SMILESCCCCCC1N(c2ccccc2)N=C(c2ccccc2)NN1c1ccccc1
InChIInChI=1S/C25H28N4/c1-2-3-7-20-24-28(22-16-10-5-11-17-22)26-25(21-14-8-4-9-15-21)27-29(24)23-18-12-6-13-19-23/h4-6,8-19,24H,2-3,7,20H2,1H3,(H,26,27)
InChIKeyKRLMFOALWUIPLT-UHFFFAOYSA-N
XLogP5.79
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.53
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-triphenyl-3-[4-(2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazin-3-yl)butyl]-1,3-dihydro-1,2,4,5-tetrazine
CID 90486736
CID 14934732
CID 14934732
1,1'-biphenyl;hexadecane
CID 173308514
azane;1,1'-biphenyl;butane
CID 155168826
1-hexadecyl-2-octyl-3-phenyl-2H-imidazole
CID 69393141
1-nonadecyl-2-pentyl-3-phenyl-2H-imidazole
CID 69393582
2-hexadecyl-1-phenyl-3-tridecyl-2H-imidazole
CID 69392200
1-heptyl-2-nonyl-3-phenyl-2H-imidazole
CID 69397163
1-butyl-2-heptadecyl-3-phenyl-2H-imidazole
CID 69396809
1,1'-biphenyl;1-bromobutane
CID 174623341
1-butyl-4-phenylpyridin-1-ium
CID 14317875
1,3,7,9-tetraphenyl-2,4a,5,5a,8,9a,10,10a-octahydro-[1,2,4]triazino[5,6-g][1,2,4]benzotriazine
CID 134832831

Frequently Asked Questions

What is the IUPAC name of 3-pentyl-2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazine?
The IUPAC name of 3-pentyl-2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazine (CID 4617413) is 3-pentyl-2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazine.
What is the SMILES notation for 3-pentyl-2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazine?
The canonical SMILES for 3-pentyl-2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazine is CCCCCC1N(c2ccccc2)N=C(c2ccccc2)NN1c1ccccc1.
What is the InChIKey of 3-pentyl-2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazine?
The InChIKey is KRLMFOALWUIPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4/c1-2-3-7-20-24-28(22-16-10-5-11-17-22)26-25(21-14-8-4-9-15-21)27-29(24)23-18-12-6-13-19-23/h4-6,8-19,24H,2-3,7,20H2,1H3,(H,26,27).
What are the key properties of 3-pentyl-2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazine?
3-pentyl-2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazine has a molecular weight of 384.53 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazine is sourced from PubChem (CID 4617413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).