3-(4-tert-butylphenyl)-6-prop-2-enylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine

C15H20N4S — CID 2813306

IUPAC3-(4-tert-butylphenyl)-6-prop-2-enylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine
SMILESC=CCSC1=NNC(c2ccc(C(C)(C)C)cc2)=NN1
InChIInChI=1S/C15H20N4S/c1-5-10-20-14-18-16-13(17-19-14)11-6-8-12(9-7-11)15(2,3)4/h5-9H,1,10H2,2-4H3,(H,16,17)(H,18,19)
InChIKeyALGNBOAZPHBKMA-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.03
Rot. Bonds3

About 3-(4-tert-butylphenyl)-6-prop-2-enylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine

3-(4-tert-butylphenyl)-6-prop-2-enylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine (PubChem CID 2813306) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-prop-2-enylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6-prop-2-enylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine
PubChem CID2813306
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name3-(4-tert-butylphenyl)-6-prop-2-enylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine
SMILESC=CCSC1=NNC(c2ccc(C(C)(C)C)cc2)=NN1
InChIInChI=1S/C15H20N4S/c1-5-10-20-14-18-16-13(17-19-14)11-6-8-12(9-7-11)15(2,3)4/h5-9H,1,10H2,2-4H3,(H,16,17)(H,18,19)
InChIKeyALGNBOAZPHBKMA-UHFFFAOYSA-N
XLogP3.03
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-6-prop-2-enylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
The IUPAC name of 3-(4-tert-butylphenyl)-6-prop-2-enylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine (CID 2813306) is 3-(4-tert-butylphenyl)-6-prop-2-enylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6-prop-2-enylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
The canonical SMILES for 3-(4-tert-butylphenyl)-6-prop-2-enylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine is C=CCSC1=NNC(c2ccc(C(C)(C)C)cc2)=NN1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6-prop-2-enylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
The InChIKey is ALGNBOAZPHBKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-5-10-20-14-18-16-13(17-19-14)11-6-8-12(9-7-11)15(2,3)4/h5-9H,1,10H2,2-4H3,(H,16,17)(H,18,19).
What are the key properties of 3-(4-tert-butylphenyl)-6-prop-2-enylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
3-(4-tert-butylphenyl)-6-prop-2-enylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine has a molecular weight of 288.42 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-6-prop-2-enylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine is sourced from PubChem (CID 2813306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).