6-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-2-(fluoromethyl)-1,2,4-triazine-3,5-dione

C16H14Cl2FN5O4 — CID 175942299

IUPAC6-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-2-(fluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCC(C)n1nc(Cc2c(Cl)cc(-c3nn(CF)c(=O)[nH]c3=O)cc2Cl)oc1=O
InChIInChI=1S/C16H14Cl2FN5O4/c1-7(2)24-16(27)28-12(21-24)5-9-10(17)3-8(4-11(9)18)13-14(25)20-15(26)23(6-19)22-13/h3-4,7H,5-6H2,1-2H3,(H,20,25,26)
InChIKeyVJFVAMVCFUZWCC-UHFFFAOYSA-N
MW430.22 g/mol
LogP2.15
Rot. Bonds5

About 6-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-2-(fluoromethyl)-1,2,4-triazine-3,5-dione

6-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-2-(fluoromethyl)-1,2,4-triazine-3,5-dione (PubChem CID 175942299) has the molecular formula C16H14Cl2FN5O4 and a molecular weight of 430.22 g/mol. Its IUPAC name is 6-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-2-(fluoromethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-2-(fluoromethyl)-1,2,4-triazine-3,5-dione
PubChem CID175942299
Molecular FormulaC16H14Cl2FN5O4
Molecular Weight430.22 g/mol
Exact Mass429.04
IUPAC Name6-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-2-(fluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCC(C)n1nc(Cc2c(Cl)cc(-c3nn(CF)c(=O)[nH]c3=O)cc2Cl)oc1=O
InChIInChI=1S/C16H14Cl2FN5O4/c1-7(2)24-16(27)28-12(21-24)5-9-10(17)3-8(4-11(9)18)13-14(25)20-15(26)23(6-19)22-13/h3-4,7H,5-6H2,1-2H3,(H,20,25,26)
InChIKeyVJFVAMVCFUZWCC-UHFFFAOYSA-N
XLogP2.15
TPSA115.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.22
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-2-(fluoromethyl)-1,2,4-triazine-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-2-(fluoromethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-2-(fluoromethyl)-1,2,4-triazine-3,5-dione (CID 175942299) is 6-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-2-(fluoromethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-2-(fluoromethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-2-(fluoromethyl)-1,2,4-triazine-3,5-dione is CC(C)n1nc(Cc2c(Cl)cc(-c3nn(CF)c(=O)[nH]c3=O)cc2Cl)oc1=O.
What is the InChIKey of 6-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-2-(fluoromethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is VJFVAMVCFUZWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2FN5O4/c1-7(2)24-16(27)28-12(21-24)5-9-10(17)3-8(4-11(9)18)13-14(25)20-15(26)23(6-19)22-13/h3-4,7H,5-6H2,1-2H3,(H,20,25,26).
What are the key properties of 6-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-2-(fluoromethyl)-1,2,4-triazine-3,5-dione?
6-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-2-(fluoromethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 430.22 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-2-(fluoromethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 175942299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).