2-(4-chloro-2-fluoro-5-propoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione

C13H13ClFN3O3 — CID 14276995

IUPAC2-(4-chloro-2-fluoro-5-propoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione
SMILESCCCOc1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C13H13ClFN3O3/c1-3-4-21-11-6-10(9(15)5-8(11)14)18-13(20)17(2)12(19)7-16-18/h5-7H,3-4H2,1-2H3
InChIKeySKSHTFOPFIKGHY-UHFFFAOYSA-N
MW313.72 g/mol
LogP1.51
Rot. Bonds4

About 2-(4-chloro-2-fluoro-5-propoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione

2-(4-chloro-2-fluoro-5-propoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 14276995) has the molecular formula C13H13ClFN3O3 and a molecular weight of 313.72 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-propoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-propoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID14276995
Molecular FormulaC13H13ClFN3O3
Molecular Weight313.72 g/mol
Exact Mass313.06
IUPAC Name2-(4-chloro-2-fluoro-5-propoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione
SMILESCCCOc1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C13H13ClFN3O3/c1-3-4-21-11-6-10(9(15)5-8(11)14)18-13(20)17(2)12(19)7-16-18/h5-7H,3-4H2,1-2H3
InChIKeySKSHTFOPFIKGHY-UHFFFAOYSA-N
XLogP1.51
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 14839054
2-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 14277011
2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 21265603
2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 21265530
2-(6-fluoro-3-propyl-2-sulfanylidene-1,3-benzoxazol-5-yl)-4-methyl-1,2,4-triazine-3,5-dione
CID 100978090
ethyl 2-[2-chloro-5-(4,5-dimethyl-6-oxopyridazin-1-yl)-4-fluorophenoxy]acetate
CID 59875313
4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfanylpyridazin-3-one
CID 22000051
2-[4-(2,4-dichlorophenoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 134095345
2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetaldehyde
CID 18689487
2-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 18689486
2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 22898321
3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-6-(1,1,2,2,2-pentafluoroethyl)-2-propoxypyrimidin-4-one
CID 21270770

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-5-propoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(4-chloro-2-fluoro-5-propoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione (CID 14276995) is 2-(4-chloro-2-fluoro-5-propoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-propoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-propoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione is CCCOc1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 2-(4-chloro-2-fluoro-5-propoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is SKSHTFOPFIKGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O3/c1-3-4-21-11-6-10(9(15)5-8(11)14)18-13(20)17(2)12(19)7-16-18/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-(4-chloro-2-fluoro-5-propoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione?
2-(4-chloro-2-fluoro-5-propoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 313.72 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-5-propoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 14276995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).