2-[3,5-dichloro-4-[(4-ethylsulfanyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione

C24H18Cl2F2N4O4S — CID 162457643

IUPAC2-[3,5-dichloro-4-[(4-ethylsulfanyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCCSc1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ncc1OCc1ccccc1
InChIInChI=1S/C24H18Cl2F2N4O4S/c1-2-37-18-10-19(29-11-17(18)35-12-13-6-4-3-5-7-13)36-21-15(25)8-14(9-16(21)26)32-24(34)30-23(33)20(31-32)22(27)28/h3-11,22H,2,12H2,1H3,(H,30,33,34)
InChIKeyKPGFTTDCYCSTJK-UHFFFAOYSA-N
MW567.40 g/mol
LogP6.04
Rot. Bonds9

About 2-[3,5-dichloro-4-[(4-ethylsulfanyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[(4-ethylsulfanyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione (PubChem CID 162457643) has the molecular formula C24H18Cl2F2N4O4S and a molecular weight of 567.40 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(4-ethylsulfanyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(4-ethylsulfanyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
PubChem CID162457643
Molecular FormulaC24H18Cl2F2N4O4S
Molecular Weight567.40 g/mol
Exact Mass566.04
IUPAC Name2-[3,5-dichloro-4-[(4-ethylsulfanyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCCSc1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ncc1OCc1ccccc1
InChIInChI=1S/C24H18Cl2F2N4O4S/c1-2-37-18-10-19(29-11-17(18)35-12-13-6-4-3-5-7-13)36-21-15(25)8-14(9-16(21)26)32-24(34)30-23(33)20(31-32)22(27)28/h3-11,22H,2,12H2,1H3,(H,30,33,34)
InChIKeyKPGFTTDCYCSTJK-UHFFFAOYSA-N
XLogP6.04
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.40
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(4-ethylsulfanyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[(4-ethylsulfanyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione (CID 162457643) is 2-[3,5-dichloro-4-[(4-ethylsulfanyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[(4-ethylsulfanyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[(4-ethylsulfanyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione is CCSc1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ncc1OCc1ccccc1.
What is the InChIKey of 2-[3,5-dichloro-4-[(4-ethylsulfanyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is KPGFTTDCYCSTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F2N4O4S/c1-2-37-18-10-19(29-11-17(18)35-12-13-6-4-3-5-7-13)36-21-15(25)8-14(9-16(21)26)32-24(34)30-23(33)20(31-32)22(27)28/h3-11,22H,2,12H2,1H3,(H,30,33,34).
What are the key properties of 2-[3,5-dichloro-4-[(4-ethylsulfanyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(4-ethylsulfanyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 567.40 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(4-ethylsulfanyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 162457643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).