5-(3-methylphenyl)-3-methylsulfonyl-6-phenyl-1,2,4-triazine

C17H15N3O2S — CID 67431906

IUPAC5-(3-methylphenyl)-3-methylsulfonyl-6-phenyl-1,2,4-triazine
SMILESCc1cccc(-c2nc(S(C)(=O)=O)nnc2-c2ccccc2)c1
InChIInChI=1S/C17H15N3O2S/c1-12-7-6-10-14(11-12)15-16(13-8-4-3-5-9-13)19-20-17(18-15)23(2,21)22/h3-11H,1-2H3
InChIKeyBXSJHGBGXQQHSZ-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.92
Rot. Bonds3

About 5-(3-methylphenyl)-3-methylsulfonyl-6-phenyl-1,2,4-triazine

5-(3-methylphenyl)-3-methylsulfonyl-6-phenyl-1,2,4-triazine (PubChem CID 67431906) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 5-(3-methylphenyl)-3-methylsulfonyl-6-phenyl-1,2,4-triazine.

Molecular Properties

Compound Name5-(3-methylphenyl)-3-methylsulfonyl-6-phenyl-1,2,4-triazine
PubChem CID67431906
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name5-(3-methylphenyl)-3-methylsulfonyl-6-phenyl-1,2,4-triazine
SMILESCc1cccc(-c2nc(S(C)(=O)=O)nnc2-c2ccccc2)c1
InChIInChI=1S/C17H15N3O2S/c1-12-7-6-10-14(11-12)15-16(13-8-4-3-5-9-13)19-20-17(18-15)23(2,21)22/h3-11H,1-2H3
InChIKeyBXSJHGBGXQQHSZ-UHFFFAOYSA-N
XLogP2.92
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)-3-methylsulfonyl-6-phenyl-1,2,4-triazine?
The IUPAC name of 5-(3-methylphenyl)-3-methylsulfonyl-6-phenyl-1,2,4-triazine (CID 67431906) is 5-(3-methylphenyl)-3-methylsulfonyl-6-phenyl-1,2,4-triazine.
What is the SMILES notation for 5-(3-methylphenyl)-3-methylsulfonyl-6-phenyl-1,2,4-triazine?
The canonical SMILES for 5-(3-methylphenyl)-3-methylsulfonyl-6-phenyl-1,2,4-triazine is Cc1cccc(-c2nc(S(C)(=O)=O)nnc2-c2ccccc2)c1.
What is the InChIKey of 5-(3-methylphenyl)-3-methylsulfonyl-6-phenyl-1,2,4-triazine?
The InChIKey is BXSJHGBGXQQHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-12-7-6-10-14(11-12)15-16(13-8-4-3-5-9-13)19-20-17(18-15)23(2,21)22/h3-11H,1-2H3.
What are the key properties of 5-(3-methylphenyl)-3-methylsulfonyl-6-phenyl-1,2,4-triazine?
5-(3-methylphenyl)-3-methylsulfonyl-6-phenyl-1,2,4-triazine has a molecular weight of 325.39 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)-3-methylsulfonyl-6-phenyl-1,2,4-triazine is sourced from PubChem (CID 67431906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).