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

C10H10N4S — CID 12535574

IUPAC3-(4-methylphenyl)-6-methylsulfanyl-1,2,4,5-tetrazine
SMILESCSc1nnc(-c2ccc(C)cc2)nn1
InChIInChI=1S/C10H10N4S/c1-7-3-5-8(6-4-7)9-11-13-10(15-2)14-12-9/h3-6H,1-2H3
InChIKeyQIRRQTRPEKOKHS-UHFFFAOYSA-N
MW218.28 g/mol
LogP1.96
Rot. Bonds2

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

3-(4-methylphenyl)-6-methylsulfanyl-1,2,4,5-tetrazine (PubChem CID 12535574) has the molecular formula C10H10N4S and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-(4-methylphenyl)-6-methylsulfanyl-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-(4-methylphenyl)-6-methylsulfanyl-1,2,4,5-tetrazine
PubChem CID12535574
Molecular FormulaC10H10N4S
Molecular Weight218.28 g/mol
Exact Mass218.06
IUPAC Name3-(4-methylphenyl)-6-methylsulfanyl-1,2,4,5-tetrazine
SMILESCSc1nnc(-c2ccc(C)cc2)nn1
InChIInChI=1S/C10H10N4S/c1-7-3-5-8(6-4-7)9-11-13-10(15-2)14-12-9/h3-6H,1-2H3
InChIKeyQIRRQTRPEKOKHS-UHFFFAOYSA-N
XLogP1.96
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-6-methylsulfanyl-1,2,4,5-tetrazine?
The IUPAC name of 3-(4-methylphenyl)-6-methylsulfanyl-1,2,4,5-tetrazine (CID 12535574) is 3-(4-methylphenyl)-6-methylsulfanyl-1,2,4,5-tetrazine.
What is the SMILES notation for 3-(4-methylphenyl)-6-methylsulfanyl-1,2,4,5-tetrazine?
The canonical SMILES for 3-(4-methylphenyl)-6-methylsulfanyl-1,2,4,5-tetrazine is CSc1nnc(-c2ccc(C)cc2)nn1.
What is the InChIKey of 3-(4-methylphenyl)-6-methylsulfanyl-1,2,4,5-tetrazine?
The InChIKey is QIRRQTRPEKOKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4S/c1-7-3-5-8(6-4-7)9-11-13-10(15-2)14-12-9/h3-6H,1-2H3.
What are the key properties of 3-(4-methylphenyl)-6-methylsulfanyl-1,2,4,5-tetrazine?
3-(4-methylphenyl)-6-methylsulfanyl-1,2,4,5-tetrazine has a molecular weight of 218.28 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-6-methylsulfanyl-1,2,4,5-tetrazine is sourced from PubChem (CID 12535574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).