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

C10H12N4S — CID 12535563

IUPAC3-(4-methylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine
SMILESCSC1=NNC(c2ccc(C)cc2)=NN1
InChIInChI=1S/C10H12N4S/c1-7-3-5-8(6-4-7)9-11-13-10(15-2)14-12-9/h3-6H,1-2H3,(H,11,12)(H,13,14)
InChIKeyMTXLQNBDDQZXCR-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.48
Rot. Bonds1

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

3-(4-methylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine (PubChem CID 12535563) has the molecular formula C10H12N4S and a molecular weight of 220.30 g/mol. Its IUPAC name is 3-(4-methylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-(4-methylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine
PubChem CID12535563
Molecular FormulaC10H12N4S
Molecular Weight220.30 g/mol
Exact Mass220.08
IUPAC Name3-(4-methylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine
SMILESCSC1=NNC(c2ccc(C)cc2)=NN1
InChIInChI=1S/C10H12N4S/c1-7-3-5-8(6-4-7)9-11-13-10(15-2)14-12-9/h3-6H,1-2H3,(H,11,12)(H,13,14)
InChIKeyMTXLQNBDDQZXCR-UHFFFAOYSA-N
XLogP1.48
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
The IUPAC name of 3-(4-methylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine (CID 12535563) is 3-(4-methylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine.
What is the SMILES notation for 3-(4-methylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
The canonical SMILES for 3-(4-methylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine is CSC1=NNC(c2ccc(C)cc2)=NN1.
What is the InChIKey of 3-(4-methylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
The InChIKey is MTXLQNBDDQZXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4S/c1-7-3-5-8(6-4-7)9-11-13-10(15-2)14-12-9/h3-6H,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 3-(4-methylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
3-(4-methylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine has a molecular weight of 220.30 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine is sourced from PubChem (CID 12535563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).