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

C11H9F3N4O2S — CID 107785626

IUPAC3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1Sc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H9F3N4O2S/c1-18-10(16-8(19)9(20)17-18)21-7-3-2-5(4-6(7)15)11(12,13)14/h2-4H,15H2,1H3,(H,17,20)
InChIKeyYOXJHWJTXRRTKO-UHFFFAOYSA-N
MW318.28 g/mol
LogP1.22
Rot. Bonds2

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

3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107785626) has the molecular formula C11H9F3N4O2S and a molecular weight of 318.28 g/mol. Its IUPAC name is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107785626
Molecular FormulaC11H9F3N4O2S
Molecular Weight318.28 g/mol
Exact Mass318.04
IUPAC Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1Sc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H9F3N4O2S/c1-18-10(16-8(19)9(20)17-18)21-7-3-2-5(4-6(7)15)11(12,13)14/h2-4H,15H2,1H3,(H,17,20)
InChIKeyYOXJHWJTXRRTKO-UHFFFAOYSA-N
XLogP1.22
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107785626) is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1Sc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is YOXJHWJTXRRTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2S/c1-18-10(16-8(19)9(20)17-18)21-7-3-2-5(4-6(7)15)11(12,13)14/h2-4H,15H2,1H3,(H,17,20).
What are the key properties of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 318.28 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107785626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).