4-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-2,6-dimethyl-1,2,4-triazine-3,5-dione

C14H11ClFN3O3 — CID 126549718

IUPAC4-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-2,6-dimethyl-1,2,4-triazine-3,5-dione
SMILESC#CCOc1cc(-n2c(=O)c(C)nn(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C14H11ClFN3O3/c1-4-5-22-12-7-11(10(16)6-9(12)15)19-13(20)8(2)17-18(3)14(19)21/h1,6-7H,5H2,2-3H3
InChIKeyHWGDBBIPRGQGFN-UHFFFAOYSA-N
MW323.71 g/mol
LogP1.04
Rot. Bonds3

About 4-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-2,6-dimethyl-1,2,4-triazine-3,5-dione

4-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-2,6-dimethyl-1,2,4-triazine-3,5-dione (PubChem CID 126549718) has the molecular formula C14H11ClFN3O3 and a molecular weight of 323.71 g/mol. Its IUPAC name is 4-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-2,6-dimethyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-2,6-dimethyl-1,2,4-triazine-3,5-dione
PubChem CID126549718
Molecular FormulaC14H11ClFN3O3
Molecular Weight323.71 g/mol
Exact Mass323.05
IUPAC Name4-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-2,6-dimethyl-1,2,4-triazine-3,5-dione
SMILESC#CCOc1cc(-n2c(=O)c(C)nn(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C14H11ClFN3O3/c1-4-5-22-12-7-11(10(16)6-9(12)15)19-13(20)8(2)17-18(3)14(19)21/h1,6-7H,5H2,2-3H3
InChIKeyHWGDBBIPRGQGFN-UHFFFAOYSA-N
XLogP1.04
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.71
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-2,6-dimethyl-1,2,4-triazine-3,5-dione with MolForge

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Launch Full Analysis

Related Compounds

2-(4-Chloro-2-fluoro-5-methoxyphenyl)-4-(difluoromethyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 13961806
1-[2-Fluoro-4-chloro-5-(propargyloxy)phenyl]-3-methyl-4-(difluoromethyl)-1H-1,2,4-triazol-5(4H)-one
CID 14625155
2-(4-Chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 14625157
2-(4-Chloro-2-fluoro-5-phenoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 76309368
[2-Chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] acetate
CID 76327503
1-(4-Chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methylpiperazine-2,6-dione
CID 76312424
2-(4-chloro-2-fluoro-5-isopropoxyphenyl)-4-methyl-5-thioxo-4,5-dihydro-1,2,4-triazin-3(2H)-one
CID 4187695
2-[4-chloro-2-fluoro-5-(2-propynyloxy)phenyl]-4-methyl-5-thioxo-4,5-dihydro-1,2,4-triazin-3(2H)-one
CID 4658396
2-[4-chloro-2-fluoro-5-(tetrahydro-3-furanyloxy)phenyl]-4-methyl-1,2,4-triazine-3,5(2H,4H)-dione
CID 14652640
2-(4-chloro-2-fluoro-5-isopropoxyphenyl)-4-methyl-2,4,5,6-tetrahydro-3H-1,2,4-triazepin-3-one
CID 56697742
2-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-4,5-dihydro-1,2,4-triazin-3(2H)-one
CID 145922476
2,4(1H,3H)-Pyrimidinedione, 3-(4-chloro-5-ethoxy-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)-
CID 135398

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-2,6-dimethyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-2,6-dimethyl-1,2,4-triazine-3,5-dione (CID 126549718) is 4-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-2,6-dimethyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-2,6-dimethyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-2,6-dimethyl-1,2,4-triazine-3,5-dione is C#CCOc1cc(-n2c(=O)c(C)nn(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 4-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-2,6-dimethyl-1,2,4-triazine-3,5-dione?
The InChIKey is HWGDBBIPRGQGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O3/c1-4-5-22-12-7-11(10(16)6-9(12)15)19-13(20)8(2)17-18(3)14(19)21/h1,6-7H,5H2,2-3H3.
What are the key properties of 4-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-2,6-dimethyl-1,2,4-triazine-3,5-dione?
4-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-2,6-dimethyl-1,2,4-triazine-3,5-dione has a molecular weight of 323.71 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-2,6-dimethyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 126549718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).