5-(3-fluoro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine

C16H19FN4O2 — CID 25367612

IUPAC5-(3-fluoro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine
SMILESCOc1ccc(-c2cnnc(NCC3CCOCC3)n2)cc1F
InChIInChI=1S/C16H19FN4O2/c1-22-15-3-2-12(8-13(15)17)14-10-19-21-16(20-14)18-9-11-4-6-23-7-5-11/h2-3,8,10-11H,4-7,9H2,1H3,(H,18,20,21)
InChIKeyXSAFBBFFIFJHNX-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.52
Rot. Bonds5

About 5-(3-fluoro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine

5-(3-fluoro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine (PubChem CID 25367612) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 5-(3-fluoro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(3-fluoro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine
PubChem CID25367612
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name5-(3-fluoro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine
SMILESCOc1ccc(-c2cnnc(NCC3CCOCC3)n2)cc1F
InChIInChI=1S/C16H19FN4O2/c1-22-15-3-2-12(8-13(15)17)14-10-19-21-16(20-14)18-9-11-4-6-23-7-5-11/h2-3,8,10-11H,4-7,9H2,1H3,(H,18,20,21)
InChIKeyXSAFBBFFIFJHNX-UHFFFAOYSA-N
XLogP2.52
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine?
The IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine (CID 25367612) is 5-(3-fluoro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(3-fluoro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(3-fluoro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine is COc1ccc(-c2cnnc(NCC3CCOCC3)n2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine?
The InChIKey is XSAFBBFFIFJHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-22-15-3-2-12(8-13(15)17)14-10-19-21-16(20-14)18-9-11-4-6-23-7-5-11/h2-3,8,10-11H,4-7,9H2,1H3,(H,18,20,21).
What are the key properties of 5-(3-fluoro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine?
5-(3-fluoro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine has a molecular weight of 318.35 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 25367612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).