3-but-3-ynyl-6-phenyl-1,4-dihydro-1,2,4,5-tetrazine

C12H12N4 — CID 163232807

IUPAC3-but-3-ynyl-6-phenyl-1,4-dihydro-1,2,4,5-tetrazine
SMILESC#CCCC1=NNC(c2ccccc2)=NN1
InChIInChI=1S/C12H12N4/c1-2-3-9-11-13-15-12(16-14-11)10-7-5-4-6-8-10/h1,4-8H,3,9H2,(H,13,14)(H,15,16)
InChIKeyKQINZPZXXZPYAG-UHFFFAOYSA-N
MW212.26 g/mol
LogP1.27
Rot. Bonds3

About 3-but-3-ynyl-6-phenyl-1,4-dihydro-1,2,4,5-tetrazine

3-but-3-ynyl-6-phenyl-1,4-dihydro-1,2,4,5-tetrazine (PubChem CID 163232807) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is 3-but-3-ynyl-6-phenyl-1,4-dihydro-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-but-3-ynyl-6-phenyl-1,4-dihydro-1,2,4,5-tetrazine
PubChem CID163232807
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name3-but-3-ynyl-6-phenyl-1,4-dihydro-1,2,4,5-tetrazine
SMILESC#CCCC1=NNC(c2ccccc2)=NN1
InChIInChI=1S/C12H12N4/c1-2-3-9-11-13-15-12(16-14-11)10-7-5-4-6-8-10/h1,4-8H,3,9H2,(H,13,14)(H,15,16)
InChIKeyKQINZPZXXZPYAG-UHFFFAOYSA-N
XLogP1.27
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-but-3-ynyl-6-phenyl-1,4-dihydro-1,2,4,5-tetrazine 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 3-but-3-ynyl-6-phenyl-1,4-dihydro-1,2,4,5-tetrazine?
The IUPAC name of 3-but-3-ynyl-6-phenyl-1,4-dihydro-1,2,4,5-tetrazine (CID 163232807) is 3-but-3-ynyl-6-phenyl-1,4-dihydro-1,2,4,5-tetrazine.
What is the SMILES notation for 3-but-3-ynyl-6-phenyl-1,4-dihydro-1,2,4,5-tetrazine?
The canonical SMILES for 3-but-3-ynyl-6-phenyl-1,4-dihydro-1,2,4,5-tetrazine is C#CCCC1=NNC(c2ccccc2)=NN1.
What is the InChIKey of 3-but-3-ynyl-6-phenyl-1,4-dihydro-1,2,4,5-tetrazine?
The InChIKey is KQINZPZXXZPYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4/c1-2-3-9-11-13-15-12(16-14-11)10-7-5-4-6-8-10/h1,4-8H,3,9H2,(H,13,14)(H,15,16).
What are the key properties of 3-but-3-ynyl-6-phenyl-1,4-dihydro-1,2,4,5-tetrazine?
3-but-3-ynyl-6-phenyl-1,4-dihydro-1,2,4,5-tetrazine has a molecular weight of 212.26 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-ynyl-6-phenyl-1,4-dihydro-1,2,4,5-tetrazine is sourced from PubChem (CID 163232807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).