2-[3,5-dichloro-4-[(6-propan-2-yl-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-4-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione

C19H19Cl2N5O6S — CID 155276817

IUPAC2-[3,5-dichloro-4-[(6-propan-2-yl-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-4-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione
SMILESCC(C)C1=CC(Oc2c(Cl)cc(-n3nc(CS(C)(=O)=O)c(=O)[nH]c3=O)cc2Cl)=NNC2OC12
InChIInChI=1S/C19H19Cl2N5O6S/c1-8(2)10-6-14(23-24-18-15(10)32-18)31-16-11(20)4-9(5-12(16)21)26-19(28)22-17(27)13(25-26)7-33(3,29)30/h4-6,8,15,18,24H,7H2,1-3H3,(H,22,27,28)
InChIKeyZUIZYOJVLHSWBB-UHFFFAOYSA-N
MW516.36 g/mol
LogP1.38
Rot. Bonds5

About 2-[3,5-dichloro-4-[(6-propan-2-yl-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-4-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[(6-propan-2-yl-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-4-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione (PubChem CID 155276817) has the molecular formula C19H19Cl2N5O6S and a molecular weight of 516.36 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-propan-2-yl-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-4-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(6-propan-2-yl-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-4-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione
PubChem CID155276817
Molecular FormulaC19H19Cl2N5O6S
Molecular Weight516.36 g/mol
Exact Mass515.04
IUPAC Name2-[3,5-dichloro-4-[(6-propan-2-yl-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-4-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione
SMILESCC(C)C1=CC(Oc2c(Cl)cc(-n3nc(CS(C)(=O)=O)c(=O)[nH]c3=O)cc2Cl)=NNC2OC12
InChIInChI=1S/C19H19Cl2N5O6S/c1-8(2)10-6-14(23-24-18-15(10)32-18)31-16-11(20)4-9(5-12(16)21)26-19(28)22-17(27)13(25-26)7-33(3,29)30/h4-6,8,15,18,24H,7H2,1-3H3,(H,22,27,28)
InChIKeyZUIZYOJVLHSWBB-UHFFFAOYSA-N
XLogP1.38
TPSA148.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.36
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[3,5-dichloro-4-[(6-propan-2-yl-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-4-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(6-propan-2-yl-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-4-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[(6-propan-2-yl-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-4-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione (CID 155276817) is 2-[3,5-dichloro-4-[(6-propan-2-yl-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-4-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[(6-propan-2-yl-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-4-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[(6-propan-2-yl-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-4-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione is CC(C)C1=CC(Oc2c(Cl)cc(-n3nc(CS(C)(=O)=O)c(=O)[nH]c3=O)cc2Cl)=NNC2OC12.
What is the InChIKey of 2-[3,5-dichloro-4-[(6-propan-2-yl-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-4-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is ZUIZYOJVLHSWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5O6S/c1-8(2)10-6-14(23-24-18-15(10)32-18)31-16-11(20)4-9(5-12(16)21)26-19(28)22-17(27)13(25-26)7-33(3,29)30/h4-6,8,15,18,24H,7H2,1-3H3,(H,22,27,28).
What are the key properties of 2-[3,5-dichloro-4-[(6-propan-2-yl-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-4-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(6-propan-2-yl-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-4-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 516.36 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(6-propan-2-yl-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-4-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 155276817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).