3-(6-phenyl-1,2,4,5-tetrazin-3-yl)propyl 4-methylbenzenesulfonate

C18H18N4O3S — CID 169409562

IUPAC3-(6-phenyl-1,2,4,5-tetrazin-3-yl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCc2nnc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C18H18N4O3S/c1-14-9-11-16(12-10-14)26(23,24)25-13-5-8-17-19-21-18(22-20-17)15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13H2,1H3
InChIKeyUZDFKGVJLVHODV-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.58
Rot. Bonds7

About 3-(6-phenyl-1,2,4,5-tetrazin-3-yl)propyl 4-methylbenzenesulfonate

3-(6-phenyl-1,2,4,5-tetrazin-3-yl)propyl 4-methylbenzenesulfonate (PubChem CID 169409562) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-(6-phenyl-1,2,4,5-tetrazin-3-yl)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(6-phenyl-1,2,4,5-tetrazin-3-yl)propyl 4-methylbenzenesulfonate
PubChem CID169409562
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name3-(6-phenyl-1,2,4,5-tetrazin-3-yl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCc2nnc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C18H18N4O3S/c1-14-9-11-16(12-10-14)26(23,24)25-13-5-8-17-19-21-18(22-20-17)15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13H2,1H3
InChIKeyUZDFKGVJLVHODV-UHFFFAOYSA-N
XLogP2.58
TPSA94.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-phenyl-1,2,4,5-tetrazin-3-yl)propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(6-phenyl-1,2,4,5-tetrazin-3-yl)propyl 4-methylbenzenesulfonate (CID 169409562) is 3-(6-phenyl-1,2,4,5-tetrazin-3-yl)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(6-phenyl-1,2,4,5-tetrazin-3-yl)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(6-phenyl-1,2,4,5-tetrazin-3-yl)propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCc2nnc(-c3ccccc3)nn2)cc1.
What is the InChIKey of 3-(6-phenyl-1,2,4,5-tetrazin-3-yl)propyl 4-methylbenzenesulfonate?
The InChIKey is UZDFKGVJLVHODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-14-9-11-16(12-10-14)26(23,24)25-13-5-8-17-19-21-18(22-20-17)15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13H2,1H3.
What are the key properties of 3-(6-phenyl-1,2,4,5-tetrazin-3-yl)propyl 4-methylbenzenesulfonate?
3-(6-phenyl-1,2,4,5-tetrazin-3-yl)propyl 4-methylbenzenesulfonate has a molecular weight of 370.43 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-phenyl-1,2,4,5-tetrazin-3-yl)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 169409562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).