6-[2-fluoro-6-(methoxymethoxy)-4-methylphenyl]-5-methyl-3-methylsulfinyl-1,2,4-triazine

C14H16FN3O3S — CID 175867639

IUPAC6-[2-fluoro-6-(methoxymethoxy)-4-methylphenyl]-5-methyl-3-methylsulfinyl-1,2,4-triazine
SMILESCOCOc1cc(C)cc(F)c1-c1nnc(S(C)=O)nc1C
InChIInChI=1S/C14H16FN3O3S/c1-8-5-10(15)12(11(6-8)21-7-20-3)13-9(2)16-14(18-17-13)22(4)19/h5-6H,7H2,1-4H3
InChIKeyYFICIRZMZHTGNG-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.01
Rot. Bonds5

About 6-[2-fluoro-6-(methoxymethoxy)-4-methylphenyl]-5-methyl-3-methylsulfinyl-1,2,4-triazine

6-[2-fluoro-6-(methoxymethoxy)-4-methylphenyl]-5-methyl-3-methylsulfinyl-1,2,4-triazine (PubChem CID 175867639) has the molecular formula C14H16FN3O3S and a molecular weight of 325.37 g/mol. Its IUPAC name is 6-[2-fluoro-6-(methoxymethoxy)-4-methylphenyl]-5-methyl-3-methylsulfinyl-1,2,4-triazine.

Molecular Properties

Compound Name6-[2-fluoro-6-(methoxymethoxy)-4-methylphenyl]-5-methyl-3-methylsulfinyl-1,2,4-triazine
PubChem CID175867639
Molecular FormulaC14H16FN3O3S
Molecular Weight325.37 g/mol
Exact Mass325.09
IUPAC Name6-[2-fluoro-6-(methoxymethoxy)-4-methylphenyl]-5-methyl-3-methylsulfinyl-1,2,4-triazine
SMILESCOCOc1cc(C)cc(F)c1-c1nnc(S(C)=O)nc1C
InChIInChI=1S/C14H16FN3O3S/c1-8-5-10(15)12(11(6-8)21-7-20-3)13-9(2)16-14(18-17-13)22(4)19/h5-6H,7H2,1-4H3
InChIKeyYFICIRZMZHTGNG-UHFFFAOYSA-N
XLogP2.01
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-6-(methoxymethoxy)-4-methylphenyl]-5-methyl-3-methylsulfinyl-1,2,4-triazine?
The IUPAC name of 6-[2-fluoro-6-(methoxymethoxy)-4-methylphenyl]-5-methyl-3-methylsulfinyl-1,2,4-triazine (CID 175867639) is 6-[2-fluoro-6-(methoxymethoxy)-4-methylphenyl]-5-methyl-3-methylsulfinyl-1,2,4-triazine.
What is the SMILES notation for 6-[2-fluoro-6-(methoxymethoxy)-4-methylphenyl]-5-methyl-3-methylsulfinyl-1,2,4-triazine?
The canonical SMILES for 6-[2-fluoro-6-(methoxymethoxy)-4-methylphenyl]-5-methyl-3-methylsulfinyl-1,2,4-triazine is COCOc1cc(C)cc(F)c1-c1nnc(S(C)=O)nc1C.
What is the InChIKey of 6-[2-fluoro-6-(methoxymethoxy)-4-methylphenyl]-5-methyl-3-methylsulfinyl-1,2,4-triazine?
The InChIKey is YFICIRZMZHTGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3S/c1-8-5-10(15)12(11(6-8)21-7-20-3)13-9(2)16-14(18-17-13)22(4)19/h5-6H,7H2,1-4H3.
What are the key properties of 6-[2-fluoro-6-(methoxymethoxy)-4-methylphenyl]-5-methyl-3-methylsulfinyl-1,2,4-triazine?
6-[2-fluoro-6-(methoxymethoxy)-4-methylphenyl]-5-methyl-3-methylsulfinyl-1,2,4-triazine has a molecular weight of 325.37 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-6-(methoxymethoxy)-4-methylphenyl]-5-methyl-3-methylsulfinyl-1,2,4-triazine is sourced from PubChem (CID 175867639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).