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

C14H17FN4O — CID 135561180

IUPAC3-(tert-butylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)Nc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C14H17FN4O/c1-14(2,3)17-13-16-12(20)11(18-19-13)8-9-4-6-10(15)7-5-9/h4-7H,8H2,1-3H3,(H2,16,17,19,20)
InChIKeyMHJDMBRLILGNGR-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.11
Rot. Bonds3

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

3-(tert-butylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135561180) has the molecular formula C14H17FN4O and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-(tert-butylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(tert-butylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135561180
Molecular FormulaC14H17FN4O
Molecular Weight276.31 g/mol
Exact Mass276.14
IUPAC Name3-(tert-butylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)Nc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C14H17FN4O/c1-14(2,3)17-13-16-12(20)11(18-19-13)8-9-4-6-10(15)7-5-9/h4-7H,8H2,1-3H3,(H2,16,17,19,20)
InChIKeyMHJDMBRLILGNGR-UHFFFAOYSA-N
XLogP2.11
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(tert-butylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135561180) is 3-(tert-butylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(tert-butylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(tert-butylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one is CC(C)(C)Nc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 3-(tert-butylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is MHJDMBRLILGNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O/c1-14(2,3)17-13-16-12(20)11(18-19-13)8-9-4-6-10(15)7-5-9/h4-7H,8H2,1-3H3,(H2,16,17,19,20).
What are the key properties of 3-(tert-butylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(tert-butylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 276.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135561180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).