2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl methanesulfonate

C11H12N4O3S — CID 122453818

IUPAC2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1nnc(-c2ccccc2)nn1
InChIInChI=1S/C11H12N4O3S/c1-19(16,17)18-8-7-10-12-14-11(15-13-10)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyRKHMYOGLVQCWRR-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.45
Rot. Bonds5

About 2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl methanesulfonate

2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl methanesulfonate (PubChem CID 122453818) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl methanesulfonate
PubChem CID122453818
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1nnc(-c2ccccc2)nn1
InChIInChI=1S/C11H12N4O3S/c1-19(16,17)18-8-7-10-12-14-11(15-13-10)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyRKHMYOGLVQCWRR-UHFFFAOYSA-N
XLogP0.45
TPSA94.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-6-phenyl-1,2,4,5-tetrazine
CID 750329
3-(4-Methylphenyl)-6-(methylsulfanyl)-1,2,4,5-tetrazine
CID 12535574
2-(6-Phenyl-1,2,4,5-tetrazin-3-yl)ethanol
CID 122450345
1-(6-Phenyl-1,2,4,5-tetrazin-3-yl)ethanol
CID 134905252
3-(4-Fluorophenyl)-6-(methoxymethyl)-1,2,4,5-tetrazine
CID 12288325
3-Methoxy-6-phenyl-1,2,4,5-tetrazine
CID 15002866
3-(6-Phenyl-1,2,4,5-tetrazin-3-yl)propan-1-ol
CID 169409358
3-[6-[4-(Methylsulfonyl)phenyl]-1,2,4,5-tetrazin-3-yl]propan-1-ol
CID 169409433
3-(6-Phenyl-1,2,4,5-tetrazin-3-yl)propyl 4-methylbenzenesulfonate
CID 169409562
3-(4-Fluorophenyl)-6-(2-hydroxyethyl)-1,2,4,5-tetrazine
CID 146674887
3-(Methoxymethyl)-6-phenyl-1,2,4,5-tetrazine
CID 12288326
3-(Methoxymethyl)-6-(4-methylphenyl)-1,2,4,5-tetrazine
CID 12288328

Frequently Asked Questions

What is the IUPAC name of 2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl methanesulfonate?
The IUPAC name of 2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl methanesulfonate (CID 122453818) is 2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl methanesulfonate is CS(=O)(=O)OCCc1nnc(-c2ccccc2)nn1.
What is the InChIKey of 2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl methanesulfonate?
The InChIKey is RKHMYOGLVQCWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-19(16,17)18-8-7-10-12-14-11(15-13-10)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of 2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl methanesulfonate?
2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl methanesulfonate has a molecular weight of 280.31 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl methanesulfonate is sourced from PubChem (CID 122453818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).