5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine

C11H11N3S — CID 3053056

IUPAC5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine
SMILESCSc1nncc(-c2ccc(C)cc2)n1
InChIInChI=1S/C11H11N3S/c1-8-3-5-9(6-4-8)10-7-12-14-11(13-10)15-2/h3-7H,1-2H3
InChIKeySBIGNNZSPFBXIC-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.57
Rot. Bonds2

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

5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine (PubChem CID 3053056) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine
PubChem CID3053056
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine
SMILESCSc1nncc(-c2ccc(C)cc2)n1
InChIInChI=1S/C11H11N3S/c1-8-3-5-9(6-4-8)10-7-12-14-11(13-10)15-2/h3-7H,1-2H3
InChIKeySBIGNNZSPFBXIC-UHFFFAOYSA-N
XLogP2.57
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine?
The IUPAC name of 5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine (CID 3053056) is 5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine.
What is the SMILES notation for 5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine?
The canonical SMILES for 5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine is CSc1nncc(-c2ccc(C)cc2)n1.
What is the InChIKey of 5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine?
The InChIKey is SBIGNNZSPFBXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c1-8-3-5-9(6-4-8)10-7-12-14-11(13-10)15-2/h3-7H,1-2H3.
What are the key properties of 5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine?
5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine has a molecular weight of 217.30 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine is sourced from PubChem (CID 3053056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).