3-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C11H11FN4O2S — CID 107783367

IUPAC3-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cc(F)cc(CN)c1
InChIInChI=1S/C11H11FN4O2S/c1-16-11(14-9(17)10(18)15-16)19-8-3-6(5-13)2-7(12)4-8/h2-4H,5,13H2,1H3,(H,15,18)
InChIKeyNRERUQXOZKIWFF-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.22
Rot. Bonds3

About 3-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107783367) has the molecular formula C11H11FN4O2S and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107783367
Molecular FormulaC11H11FN4O2S
Molecular Weight282.30 g/mol
Exact Mass282.06
IUPAC Name3-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cc(F)cc(CN)c1
InChIInChI=1S/C11H11FN4O2S/c1-16-11(14-9(17)10(18)15-16)19-8-3-6(5-13)2-7(12)4-8/h2-4H,5,13H2,1H3,(H,15,18)
InChIKeyNRERUQXOZKIWFF-UHFFFAOYSA-N
XLogP0.22
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107783367) is 3-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1Sc1cc(F)cc(CN)c1.
What is the InChIKey of 3-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is NRERUQXOZKIWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2S/c1-16-11(14-9(17)10(18)15-16)19-8-3-6(5-13)2-7(12)4-8/h2-4H,5,13H2,1H3,(H,15,18).
What are the key properties of 3-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 282.30 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107783367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).