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

C13H9ClFN3O3 — CID 14276952

IUPAC2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione
SMILESC#CCOc1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C13H9ClFN3O3/c1-3-4-21-11-6-10(9(15)5-8(11)14)18-13(20)17(2)12(19)7-16-18/h1,5-7H,4H2,2H3
InChIKeyMQDNAMMMQLOEFF-UHFFFAOYSA-N
MW309.68 g/mol
LogP0.74
Rot. Bonds3

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

2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 14276952) has the molecular formula C13H9ClFN3O3 and a molecular weight of 309.68 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID14276952
Molecular FormulaC13H9ClFN3O3
Molecular Weight309.68 g/mol
Exact Mass309.03
IUPAC Name2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione
SMILESC#CCOc1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C13H9ClFN3O3/c1-3-4-21-11-6-10(9(15)5-8(11)14)18-13(20)17(2)12(19)7-16-18/h1,5-7H,4H2,2H3
InChIKeyMQDNAMMMQLOEFF-UHFFFAOYSA-N
XLogP0.74
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.68
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione (CID 14276952) is 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione is C#CCOc1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is MQDNAMMMQLOEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3O3/c1-3-4-21-11-6-10(9(15)5-8(11)14)18-13(20)17(2)12(19)7-16-18/h1,5-7H,4H2,2H3.
What are the key properties of 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione?
2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 309.68 g/mol, XLogP of 0.74, 3 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-prop-2-ynoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 14276952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).