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

C13H18N4S — CID 2813305

IUPAC3-(4-tert-butylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine
SMILESCSC1=NNC(c2ccc(C(C)(C)C)cc2)=NN1
InChIInChI=1S/C13H18N4S/c1-13(2,3)10-7-5-9(6-8-10)11-14-16-12(18-4)17-15-11/h5-8H,1-4H3,(H,14,15)(H,16,17)
InChIKeyTUBZMPYHZNQSFL-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.47
Rot. Bonds1

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

3-(4-tert-butylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine (PubChem CID 2813305) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine
PubChem CID2813305
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name3-(4-tert-butylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine
SMILESCSC1=NNC(c2ccc(C(C)(C)C)cc2)=NN1
InChIInChI=1S/C13H18N4S/c1-13(2,3)10-7-5-9(6-8-10)11-14-16-12(18-4)17-15-11/h5-8H,1-4H3,(H,14,15)(H,16,17)
InChIKeyTUBZMPYHZNQSFL-UHFFFAOYSA-N
XLogP2.47
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
The IUPAC name of 3-(4-tert-butylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine (CID 2813305) is 3-(4-tert-butylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
The canonical SMILES for 3-(4-tert-butylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine is CSC1=NNC(c2ccc(C(C)(C)C)cc2)=NN1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
The InChIKey is TUBZMPYHZNQSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-13(2,3)10-7-5-9(6-8-10)11-14-16-12(18-4)17-15-11/h5-8H,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 3-(4-tert-butylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
3-(4-tert-butylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine has a molecular weight of 262.38 g/mol, XLogP of 2.47, 1 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-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine is sourced from PubChem (CID 2813305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).