3-(3-methylbutyl)-6-phenyl-1,2,4,5-tetrazine

C13H16N4 — CID 166084434

IUPAC3-(3-methylbutyl)-6-phenyl-1,2,4,5-tetrazine
SMILESCC(C)CCc1nnc(-c2ccccc2)nn1
InChIInChI=1S/C13H16N4/c1-10(2)8-9-12-14-16-13(17-15-12)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyVHMHGRYVJZRQBF-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.52
Rot. Bonds4

About 3-(3-methylbutyl)-6-phenyl-1,2,4,5-tetrazine

3-(3-methylbutyl)-6-phenyl-1,2,4,5-tetrazine (PubChem CID 166084434) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-(3-methylbutyl)-6-phenyl-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-(3-methylbutyl)-6-phenyl-1,2,4,5-tetrazine
PubChem CID166084434
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name3-(3-methylbutyl)-6-phenyl-1,2,4,5-tetrazine
SMILESCC(C)CCc1nnc(-c2ccccc2)nn1
InChIInChI=1S/C13H16N4/c1-10(2)8-9-12-14-16-13(17-15-12)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyVHMHGRYVJZRQBF-UHFFFAOYSA-N
XLogP2.52
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3-methylbutyl)-6-phenyl-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

Related Compounds

Diphenyl-s-tetrazine
CID 23263
3-Phenyl-1,2,4,5-tetrazine
CID 298781
2-Benzyl-5-phenyl-2h-tetrazole
CID 285167
1,2,4,5-Tetrazine, 3,6-bis(4-methylphenyl)-
CID 576074
5-phenyl-2-(2-phenylpropan-2-yl)-2H-tetrazole
CID 1289594
2H-Tetrazole, 2-ethyl-5-phenyl-
CID 14524424
3,6-Dibenzyl-1,2,4,5-tetrazine
CID 300447
3-Methyl-6-phenyl-1,2,4,5-tetrazine
CID 750329
2-Methyl-5-phenyl-2H-tetrazole
CID 329758
6-Phenyl-1,2,4,5-tetrazin-3-amine
CID 338835
(4-(6-Methyl-1,2,4,5-tetrazin-3-yl)phenyl)methanamine hydrochloride
CID 118239091
3-Phenyl-6-(trifluoromethyl)-1,2,4,5-tetrazine
CID 324576

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-6-phenyl-1,2,4,5-tetrazine?
The IUPAC name of 3-(3-methylbutyl)-6-phenyl-1,2,4,5-tetrazine (CID 166084434) is 3-(3-methylbutyl)-6-phenyl-1,2,4,5-tetrazine.
What is the SMILES notation for 3-(3-methylbutyl)-6-phenyl-1,2,4,5-tetrazine?
The canonical SMILES for 3-(3-methylbutyl)-6-phenyl-1,2,4,5-tetrazine is CC(C)CCc1nnc(-c2ccccc2)nn1.
What is the InChIKey of 3-(3-methylbutyl)-6-phenyl-1,2,4,5-tetrazine?
The InChIKey is VHMHGRYVJZRQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-10(2)8-9-12-14-16-13(17-15-12)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 3-(3-methylbutyl)-6-phenyl-1,2,4,5-tetrazine?
3-(3-methylbutyl)-6-phenyl-1,2,4,5-tetrazine has a molecular weight of 228.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-6-phenyl-1,2,4,5-tetrazine is sourced from PubChem (CID 166084434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).