3-methylsulfinyl-5-[4-[4-(3-methylsulfinyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine

C20H16N6O2S2 — CID 10048658

IUPAC3-methylsulfinyl-5-[4-[4-(3-methylsulfinyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine
SMILESCS(=O)c1nncc(-c2ccc(-c3ccc(-c4cnnc(S(C)=O)n4)cc3)cc2)n1
InChIInChI=1S/C20H16N6O2S2/c1-29(27)19-23-17(11-21-25-19)15-7-3-13(4-8-15)14-5-9-16(10-6-14)18-12-22-26-20(24-18)30(2)28/h3-12H,1-2H3
InChIKeyKWJYWJLHGXYPCF-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.53
Rot. Bonds5

About 3-methylsulfinyl-5-[4-[4-(3-methylsulfinyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine

3-methylsulfinyl-5-[4-[4-(3-methylsulfinyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine (PubChem CID 10048658) has the molecular formula C20H16N6O2S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-methylsulfinyl-5-[4-[4-(3-methylsulfinyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine.

Molecular Properties

Compound Name3-methylsulfinyl-5-[4-[4-(3-methylsulfinyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine
PubChem CID10048658
Molecular FormulaC20H16N6O2S2
Molecular Weight436.52 g/mol
Exact Mass436.08
IUPAC Name3-methylsulfinyl-5-[4-[4-(3-methylsulfinyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine
SMILESCS(=O)c1nncc(-c2ccc(-c3ccc(-c4cnnc(S(C)=O)n4)cc3)cc2)n1
InChIInChI=1S/C20H16N6O2S2/c1-29(27)19-23-17(11-21-25-19)15-7-3-13(4-8-15)14-5-9-16(10-6-14)18-12-22-26-20(24-18)30(2)28/h3-12H,1-2H3
InChIKeyKWJYWJLHGXYPCF-UHFFFAOYSA-N
XLogP2.53
TPSA111.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-methylsulfinyl-5-[4-[4-(3-methylsulfinyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 98541
CID 98541
CID 155559771
CID 155559771
CID 654246
CID 654246
CID 3053050
CID 3053050
CID 3053055
CID 3053055
CID 3053056
CID 3053056
CID 3053059
CID 3053059
CID 126567203
CID 126567203
CID 136215070
CID 136215070
CID 3058041
CID 3058041
CID 46225321
CID 46225321
CID 73356847
CID 73356847

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinyl-5-[4-[4-(3-methylsulfinyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine?
The IUPAC name of 3-methylsulfinyl-5-[4-[4-(3-methylsulfinyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine (CID 10048658) is 3-methylsulfinyl-5-[4-[4-(3-methylsulfinyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine.
What is the SMILES notation for 3-methylsulfinyl-5-[4-[4-(3-methylsulfinyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine?
The canonical SMILES for 3-methylsulfinyl-5-[4-[4-(3-methylsulfinyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine is CS(=O)c1nncc(-c2ccc(-c3ccc(-c4cnnc(S(C)=O)n4)cc3)cc2)n1.
What is the InChIKey of 3-methylsulfinyl-5-[4-[4-(3-methylsulfinyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine?
The InChIKey is KWJYWJLHGXYPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S2/c1-29(27)19-23-17(11-21-25-19)15-7-3-13(4-8-15)14-5-9-16(10-6-14)18-12-22-26-20(24-18)30(2)28/h3-12H,1-2H3.
What are the key properties of 3-methylsulfinyl-5-[4-[4-(3-methylsulfinyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine?
3-methylsulfinyl-5-[4-[4-(3-methylsulfinyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine has a molecular weight of 436.52 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinyl-5-[4-[4-(3-methylsulfinyl-1,2,4-triazin-5-yl)phenyl]phenyl]-1,2,4-triazine is sourced from PubChem (CID 10048658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).