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

C16H10Cl2F2N4O4 — CID 166661797

IUPAC2-[3,5-dichloro-4-[(5-hydroxy-4-methyl-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCc1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ncc1O
InChIInChI=1S/C16H10Cl2F2N4O4/c1-6-2-11(21-5-10(6)25)28-13-8(17)3-7(4-9(13)18)24-16(27)22-15(26)12(23-24)14(19)20/h2-5,14,25H,1H3,(H,22,26,27)
InChIKeyWASMLBNTUBZZNX-UHFFFAOYSA-N
MW431.18 g/mol
LogP3.37
Rot. Bonds4

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

2-[3,5-dichloro-4-[(5-hydroxy-4-methyl-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione (PubChem CID 166661797) has the molecular formula C16H10Cl2F2N4O4 and a molecular weight of 431.18 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(5-hydroxy-4-methyl-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(5-hydroxy-4-methyl-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
PubChem CID166661797
Molecular FormulaC16H10Cl2F2N4O4
Molecular Weight431.18 g/mol
Exact Mass430.00
IUPAC Name2-[3,5-dichloro-4-[(5-hydroxy-4-methyl-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCc1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ncc1O
InChIInChI=1S/C16H10Cl2F2N4O4/c1-6-2-11(21-5-10(6)25)28-13-8(17)3-7(4-9(13)18)24-16(27)22-15(26)12(23-24)14(19)20/h2-5,14,25H,1H3,(H,22,26,27)
InChIKeyWASMLBNTUBZZNX-UHFFFAOYSA-N
XLogP3.37
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.18
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(5-hydroxy-4-methyl-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[(5-hydroxy-4-methyl-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione (CID 166661797) is 2-[3,5-dichloro-4-[(5-hydroxy-4-methyl-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[(5-hydroxy-4-methyl-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[(5-hydroxy-4-methyl-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione is Cc1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ncc1O.
What is the InChIKey of 2-[3,5-dichloro-4-[(5-hydroxy-4-methyl-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is WASMLBNTUBZZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F2N4O4/c1-6-2-11(21-5-10(6)25)28-13-8(17)3-7(4-9(13)18)24-16(27)22-15(26)12(23-24)14(19)20/h2-5,14,25H,1H3,(H,22,26,27).
What are the key properties of 2-[3,5-dichloro-4-[(5-hydroxy-4-methyl-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(5-hydroxy-4-methyl-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 431.18 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(5-hydroxy-4-methyl-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 166661797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).