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-(methylsulfanylmethyl)-1,2,4-triazine-3,5-dione

C19H19Cl2N5O4S — CID 155276816

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-(methylsulfanylmethyl)-1,2,4-triazine-3,5-dione
SMILESCSCc1nn(-c2cc(Cl)c(OC3=NNC4OC4C(C(C)C)=C3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H19Cl2N5O4S/c1-8(2)10-6-14(23-24-18-15(10)30-18)29-16-11(20)4-9(5-12(16)21)26-19(28)22-17(27)13(25-26)7-31-3/h4-6,8,15,18,24H,7H2,1-3H3,(H,22,27,28)
InChIKeyDPHXMZXUHRLRMB-UHFFFAOYSA-N
MW484.37 g/mol
LogP2.69
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-(methylsulfanylmethyl)-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-(methylsulfanylmethyl)-1,2,4-triazine-3,5-dione (PubChem CID 155276816) has the molecular formula C19H19Cl2N5O4S and a molecular weight of 484.37 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-(methylsulfanylmethyl)-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-(methylsulfanylmethyl)-1,2,4-triazine-3,5-dione
PubChem CID155276816
Molecular FormulaC19H19Cl2N5O4S
Molecular Weight484.37 g/mol
Exact Mass483.05
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-(methylsulfanylmethyl)-1,2,4-triazine-3,5-dione
SMILESCSCc1nn(-c2cc(Cl)c(OC3=NNC4OC4C(C(C)C)=C3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H19Cl2N5O4S/c1-8(2)10-6-14(23-24-18-15(10)30-18)29-16-11(20)4-9(5-12(16)21)26-19(28)22-17(27)13(25-26)7-31-3/h4-6,8,15,18,24H,7H2,1-3H3,(H,22,27,28)
InChIKeyDPHXMZXUHRLRMB-UHFFFAOYSA-N
XLogP2.69
TPSA113.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-(methylsulfanylmethyl)-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-(methylsulfanylmethyl)-1,2,4-triazine-3,5-dione (CID 155276816) 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-(methylsulfanylmethyl)-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-(methylsulfanylmethyl)-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-(methylsulfanylmethyl)-1,2,4-triazine-3,5-dione is CSCc1nn(-c2cc(Cl)c(OC3=NNC4OC4C(C(C)C)=C3)c(Cl)c2)c(=O)[nH]c1=O.
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-(methylsulfanylmethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is DPHXMZXUHRLRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5O4S/c1-8(2)10-6-14(23-24-18-15(10)30-18)29-16-11(20)4-9(5-12(16)21)26-19(28)22-17(27)13(25-26)7-31-3/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-(methylsulfanylmethyl)-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-(methylsulfanylmethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 484.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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-(methylsulfanylmethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 155276816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).