2-(3,5-dimethyl-1,2,4-triazin-6-yl)-3-fluoro-4-methylphenol

C12H12FN3O — CID 171553510

IUPAC2-(3,5-dimethyl-1,2,4-triazin-6-yl)-3-fluoro-4-methylphenol
SMILESCc1nnc(-c2c(O)ccc(C)c2F)c(C)n1
InChIInChI=1S/C12H12FN3O/c1-6-4-5-9(17)10(11(6)13)12-7(2)14-8(3)15-16-12/h4-5,17H,1-3H3
InChIKeyWILGYJFLDPEMKE-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.31
Rot. Bonds1

About 2-(3,5-dimethyl-1,2,4-triazin-6-yl)-3-fluoro-4-methylphenol

2-(3,5-dimethyl-1,2,4-triazin-6-yl)-3-fluoro-4-methylphenol (PubChem CID 171553510) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazin-6-yl)-3-fluoro-4-methylphenol.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazin-6-yl)-3-fluoro-4-methylphenol
PubChem CID171553510
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name2-(3,5-dimethyl-1,2,4-triazin-6-yl)-3-fluoro-4-methylphenol
SMILESCc1nnc(-c2c(O)ccc(C)c2F)c(C)n1
InChIInChI=1S/C12H12FN3O/c1-6-4-5-9(17)10(11(6)13)12-7(2)14-8(3)15-16-12/h4-5,17H,1-3H3
InChIKeyWILGYJFLDPEMKE-UHFFFAOYSA-N
XLogP2.31
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazin-6-yl)-3-fluoro-4-methylphenol?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazin-6-yl)-3-fluoro-4-methylphenol (CID 171553510) is 2-(3,5-dimethyl-1,2,4-triazin-6-yl)-3-fluoro-4-methylphenol.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazin-6-yl)-3-fluoro-4-methylphenol?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazin-6-yl)-3-fluoro-4-methylphenol is Cc1nnc(-c2c(O)ccc(C)c2F)c(C)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazin-6-yl)-3-fluoro-4-methylphenol?
The InChIKey is WILGYJFLDPEMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-6-4-5-9(17)10(11(6)13)12-7(2)14-8(3)15-16-12/h4-5,17H,1-3H3.
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazin-6-yl)-3-fluoro-4-methylphenol?
2-(3,5-dimethyl-1,2,4-triazin-6-yl)-3-fluoro-4-methylphenol has a molecular weight of 233.25 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazin-6-yl)-3-fluoro-4-methylphenol is sourced from PubChem (CID 171553510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).