3-(cyclohexylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one

C16H19FN4O — CID 135561007

IUPAC3-(cyclohexylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(NC2CCCCC2)nnc1Cc1ccc(F)cc1
InChIInChI=1S/C16H19FN4O/c17-12-8-6-11(7-9-12)10-14-15(22)19-16(21-20-14)18-13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H2,18,19,21,22)
InChIKeyCUZLZTZWXMKOHN-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.64
Rot. Bonds4

About 3-(cyclohexylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one

3-(cyclohexylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135561007) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-(cyclohexylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(cyclohexylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135561007
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name3-(cyclohexylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(NC2CCCCC2)nnc1Cc1ccc(F)cc1
InChIInChI=1S/C16H19FN4O/c17-12-8-6-11(7-9-12)10-14-15(22)19-16(21-20-14)18-13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H2,18,19,21,22)
InChIKeyCUZLZTZWXMKOHN-UHFFFAOYSA-N
XLogP2.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(cyclohexylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135561007) is 3-(cyclohexylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(cyclohexylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(cyclohexylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one is O=c1[nH]c(NC2CCCCC2)nnc1Cc1ccc(F)cc1.
What is the InChIKey of 3-(cyclohexylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is CUZLZTZWXMKOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O/c17-12-8-6-11(7-9-12)10-14-15(22)19-16(21-20-14)18-13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H2,18,19,21,22).
What are the key properties of 3-(cyclohexylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(cyclohexylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 302.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135561007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).