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

C22H27ClN5O3PS — CID 86668830

IUPAC6-chloro-3-N-(4-dimethylphosphoryl-2-ethylphenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCc1cc(P(C)(C)=O)ccc1Nc1nnc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C22H27ClN5O3PS/c1-6-15-13-16(32(4,5)29)11-12-17(15)25-22-26-21(20(23)27-28-22)24-18-9-7-8-10-19(18)33(30,31)14(2)3/h7-14H,6H2,1-5H3,(H2,24,25,26,28)
InChIKeyIHKVORFWJPJIGB-UHFFFAOYSA-N
MW507.98 g/mol
LogP5.00
Rot. Bonds8

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

6-chloro-3-N-(4-dimethylphosphoryl-2-ethylphenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 86668830) has the molecular formula C22H27ClN5O3PS and a molecular weight of 507.98 g/mol. Its IUPAC name is 6-chloro-3-N-(4-dimethylphosphoryl-2-ethylphenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name6-chloro-3-N-(4-dimethylphosphoryl-2-ethylphenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID86668830
Molecular FormulaC22H27ClN5O3PS
Molecular Weight507.98 g/mol
Exact Mass507.13
IUPAC Name6-chloro-3-N-(4-dimethylphosphoryl-2-ethylphenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCc1cc(P(C)(C)=O)ccc1Nc1nnc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C22H27ClN5O3PS/c1-6-15-13-16(32(4,5)29)11-12-17(15)25-22-26-21(20(23)27-28-22)24-18-9-7-8-10-19(18)33(30,31)14(2)3/h7-14H,6H2,1-5H3,(H2,24,25,26,28)
InChIKeyIHKVORFWJPJIGB-UHFFFAOYSA-N
XLogP5.00
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.98
LogP ≤ 55.00
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-ethylphenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 6-chloro-3-N-(4-dimethylphosphoryl-2-ethylphenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine (CID 86668830) is 6-chloro-3-N-(4-dimethylphosphoryl-2-ethylphenyl)-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-ethylphenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 6-chloro-3-N-(4-dimethylphosphoryl-2-ethylphenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine is CCc1cc(P(C)(C)=O)ccc1Nc1nnc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 6-chloro-3-N-(4-dimethylphosphoryl-2-ethylphenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is IHKVORFWJPJIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN5O3PS/c1-6-15-13-16(32(4,5)29)11-12-17(15)25-22-26-21(20(23)27-28-22)24-18-9-7-8-10-19(18)33(30,31)14(2)3/h7-14H,6H2,1-5H3,(H2,24,25,26,28).
What are the key properties of 6-chloro-3-N-(4-dimethylphosphoryl-2-ethylphenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine?
6-chloro-3-N-(4-dimethylphosphoryl-2-ethylphenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 507.98 g/mol, XLogP of 5.00, 8 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-ethylphenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 86668830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).