3-N-(1,1-dioxothiolan-3-yl)-5-N-[(2-fluorophenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine

C15H18FN5O2S — CID 112949556

IUPAC3-N-(1,1-dioxothiolan-3-yl)-5-N-[(2-fluorophenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCN(c1nncc(NCc2ccccc2F)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18FN5O2S/c1-21(12-6-7-24(22,23)10-12)15-19-14(9-18-20-15)17-8-11-4-2-3-5-13(11)16/h2-5,9,12H,6-8,10H2,1H3,(H,17,19,20)
InChIKeyREKLQYSDIKJAOF-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.25
Rot. Bonds5

About 3-N-(1,1-dioxothiolan-3-yl)-5-N-[(2-fluorophenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine

3-N-(1,1-dioxothiolan-3-yl)-5-N-[(2-fluorophenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine (PubChem CID 112949556) has the molecular formula C15H18FN5O2S and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-N-(1,1-dioxothiolan-3-yl)-5-N-[(2-fluorophenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(1,1-dioxothiolan-3-yl)-5-N-[(2-fluorophenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine
PubChem CID112949556
Molecular FormulaC15H18FN5O2S
Molecular Weight351.41 g/mol
Exact Mass351.12
IUPAC Name3-N-(1,1-dioxothiolan-3-yl)-5-N-[(2-fluorophenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCN(c1nncc(NCc2ccccc2F)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18FN5O2S/c1-21(12-6-7-24(22,23)10-12)15-19-14(9-18-20-15)17-8-11-4-2-3-5-13(11)16/h2-5,9,12H,6-8,10H2,1H3,(H,17,19,20)
InChIKeyREKLQYSDIKJAOF-UHFFFAOYSA-N
XLogP1.25
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112955209
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939527
5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955285
5-N-cyclopentyl-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112941465
3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethylphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955236
N-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide
CID 109369564
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112942972
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112955289
3-N-ethyl-5-N-[(2-fluorophenyl)methyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112949694
5-N-(3,4-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955270
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109308290
1-[3-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112955274

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-5-N-[(2-fluorophenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-5-N-[(2-fluorophenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine (CID 112949556) is 3-N-(1,1-dioxothiolan-3-yl)-5-N-[(2-fluorophenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(1,1-dioxothiolan-3-yl)-5-N-[(2-fluorophenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(1,1-dioxothiolan-3-yl)-5-N-[(2-fluorophenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine is CN(c1nncc(NCc2ccccc2F)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-N-(1,1-dioxothiolan-3-yl)-5-N-[(2-fluorophenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine?
The InChIKey is REKLQYSDIKJAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O2S/c1-21(12-6-7-24(22,23)10-12)15-19-14(9-18-20-15)17-8-11-4-2-3-5-13(11)16/h2-5,9,12H,6-8,10H2,1H3,(H,17,19,20).
What are the key properties of 3-N-(1,1-dioxothiolan-3-yl)-5-N-[(2-fluorophenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine?
3-N-(1,1-dioxothiolan-3-yl)-5-N-[(2-fluorophenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine has a molecular weight of 351.41 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,1-dioxothiolan-3-yl)-5-N-[(2-fluorophenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112949556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).