5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine

C13H12F3N5O2S — CID 112954949

IUPAC5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESO=S1(=O)CCC(Nc2cnnc(Nc3ccc(F)c(F)c3F)n2)C1
InChIInChI=1S/C13H12F3N5O2S/c14-8-1-2-9(12(16)11(8)15)19-13-20-10(5-17-21-13)18-7-3-4-24(22,23)6-7/h1-2,5,7H,3-4,6H2,(H2,18,19,20,21)
InChIKeyUJMSLHWRSDBNAM-UHFFFAOYSA-N
MW359.33 g/mol
LogP1.63
Rot. Bonds4

About 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine

5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112954949) has the molecular formula C13H12F3N5O2S and a molecular weight of 359.33 g/mol. Its IUPAC name is 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112954949
Molecular FormulaC13H12F3N5O2S
Molecular Weight359.33 g/mol
Exact Mass359.07
IUPAC Name5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESO=S1(=O)CCC(Nc2cnnc(Nc3ccc(F)c(F)c3F)n2)C1
InChIInChI=1S/C13H12F3N5O2S/c14-8-1-2-9(12(16)11(8)15)19-13-20-10(5-17-21-13)18-7-3-4-24(22,23)6-7/h1-2,5,7H,3-4,6H2,(H2,18,19,20,21)
InChIKeyUJMSLHWRSDBNAM-UHFFFAOYSA-N
XLogP1.63
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-N-(1,1-dioxothiolan-3-yl)-5-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112955082
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954897
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112954871
3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112954913
5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954892
1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112954905
5-N-(4-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112955022
2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112895932
3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112944923
3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964950
N-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]-2,3,4-trifluorobenzamide
CID 113042948
5-N-propyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112938485

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112954949) is 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine is O=S1(=O)CCC(Nc2cnnc(Nc3ccc(F)c(F)c3F)n2)C1.
What is the InChIKey of 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is UJMSLHWRSDBNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O2S/c14-8-1-2-9(12(16)11(8)15)19-13-20-10(5-17-21-13)18-7-3-4-24(22,23)6-7/h1-2,5,7H,3-4,6H2,(H2,18,19,20,21).
What are the key properties of 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine?
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 359.33 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).