5-(2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine

C16H19FN4O — CID 42557925

IUPAC5-(2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine
SMILESCN(CC1CCOCC1)c1nncc(-c2ccccc2F)n1
InChIInChI=1S/C16H19FN4O/c1-21(11-12-6-8-22-9-7-12)16-19-15(10-18-20-16)13-4-2-3-5-14(13)17/h2-5,10,12H,6-9,11H2,1H3
InChIKeyJIKIBMRBCXWLER-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.54
Rot. Bonds4

About 5-(2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine

5-(2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine (PubChem CID 42557925) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine
PubChem CID42557925
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name5-(2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine
SMILESCN(CC1CCOCC1)c1nncc(-c2ccccc2F)n1
InChIInChI=1S/C16H19FN4O/c1-21(11-12-6-8-22-9-7-12)16-19-15(10-18-20-16)13-4-2-3-5-14(13)17/h2-5,10,12H,6-9,11H2,1H3
InChIKeyJIKIBMRBCXWLER-UHFFFAOYSA-N
XLogP2.54
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine?
The IUPAC name of 5-(2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine (CID 42557925) is 5-(2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine is CN(CC1CCOCC1)c1nncc(-c2ccccc2F)n1.
What is the InChIKey of 5-(2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine?
The InChIKey is JIKIBMRBCXWLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O/c1-21(11-12-6-8-22-9-7-12)16-19-15(10-18-20-16)13-4-2-3-5-14(13)17/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of 5-(2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine?
5-(2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine has a molecular weight of 302.35 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 42557925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).