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

C12H13FN4O2S — CID 107784440

IUPAC3-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCC(N)c1ccc(F)cc1
InChIInChI=1S/C12H13FN4O2S/c1-17-12(15-10(18)11(19)16-17)20-6-9(14)7-2-4-8(13)5-3-7/h2-5,9H,6,14H2,1H3,(H,16,19)
InChIKeyRBEJIORADKTNBL-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.40
Rot. Bonds4

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

3-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107784440) has the molecular formula C12H13FN4O2S and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107784440
Molecular FormulaC12H13FN4O2S
Molecular Weight296.33 g/mol
Exact Mass296.07
IUPAC Name3-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCC(N)c1ccc(F)cc1
InChIInChI=1S/C12H13FN4O2S/c1-17-12(15-10(18)11(19)16-17)20-6-9(14)7-2-4-8(13)5-3-7/h2-5,9H,6,14H2,1H3,(H,16,19)
InChIKeyRBEJIORADKTNBL-UHFFFAOYSA-N
XLogP0.40
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.40
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-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107784440) is 3-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCC(N)c1ccc(F)cc1.
What is the InChIKey of 3-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is RBEJIORADKTNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2S/c1-17-12(15-10(18)11(19)16-17)20-6-9(14)7-2-4-8(13)5-3-7/h2-5,9H,6,14H2,1H3,(H,16,19).
What are the key properties of 3-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 296.33 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107784440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).