6-chloro-3-N-(4-dimethylphosphoryl-2-fluorophenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine

C20H22ClFN5O3PS — CID 86668833

IUPAC6-chloro-3-N-(4-dimethylphosphoryl-2-fluorophenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(P(C)(C)=O)cc2F)nnc1Cl
InChIInChI=1S/C20H22ClFN5O3PS/c1-12(2)32(29,30)17-8-6-5-7-16(17)23-19-18(21)26-27-20(25-19)24-15-10-9-13(11-14(15)22)31(3,4)28/h5-12H,1-4H3,(H2,23,24,25,27)
InChIKeyOOSJLCAVBLNXEQ-UHFFFAOYSA-N
MW497.92 g/mol
LogP4.58
Rot. Bonds7

About 6-chloro-3-N-(4-dimethylphosphoryl-2-fluorophenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine

6-chloro-3-N-(4-dimethylphosphoryl-2-fluorophenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 86668833) has the molecular formula C20H22ClFN5O3PS and a molecular weight of 497.92 g/mol. Its IUPAC name is 6-chloro-3-N-(4-dimethylphosphoryl-2-fluorophenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name6-chloro-3-N-(4-dimethylphosphoryl-2-fluorophenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID86668833
Molecular FormulaC20H22ClFN5O3PS
Molecular Weight497.92 g/mol
Exact Mass497.09
IUPAC Name6-chloro-3-N-(4-dimethylphosphoryl-2-fluorophenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(P(C)(C)=O)cc2F)nnc1Cl
InChIInChI=1S/C20H22ClFN5O3PS/c1-12(2)32(29,30)17-8-6-5-7-16(17)23-19-18(21)26-27-20(25-19)24-15-10-9-13(11-14(15)22)31(3,4)28/h5-12H,1-4H3,(H2,23,24,25,27)
InChIKeyOOSJLCAVBLNXEQ-UHFFFAOYSA-N
XLogP4.58
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.92
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-N-(4-dimethylphosphoryl-2-fluorophenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 6-chloro-3-N-(4-dimethylphosphoryl-2-fluorophenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine (CID 86668833) is 6-chloro-3-N-(4-dimethylphosphoryl-2-fluorophenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 6-chloro-3-N-(4-dimethylphosphoryl-2-fluorophenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 6-chloro-3-N-(4-dimethylphosphoryl-2-fluorophenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(P(C)(C)=O)cc2F)nnc1Cl.
What is the InChIKey of 6-chloro-3-N-(4-dimethylphosphoryl-2-fluorophenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is OOSJLCAVBLNXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN5O3PS/c1-12(2)32(29,30)17-8-6-5-7-16(17)23-19-18(21)26-27-20(25-19)24-15-10-9-13(11-14(15)22)31(3,4)28/h5-12H,1-4H3,(H2,23,24,25,27).
What are the key properties of 6-chloro-3-N-(4-dimethylphosphoryl-2-fluorophenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine?
6-chloro-3-N-(4-dimethylphosphoryl-2-fluorophenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 497.92 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-N-(4-dimethylphosphoryl-2-fluorophenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 86668833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).