2-[4-chloro-2-fluoro-5-(oxolan-3-yloxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione

C14H13ClFN3O4 — CID 14652640

IUPAC2-[4-chloro-2-fluoro-5-(oxolan-3-yloxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)cnn(-c2cc(OC3CCOC3)c(Cl)cc2F)c1=O
InChIInChI=1S/C14H13ClFN3O4/c1-18-13(20)6-17-19(14(18)21)11-5-12(9(15)4-10(11)16)23-8-2-3-22-7-8/h4-6,8H,2-3,7H2,1H3
InChIKeyDAIAZOGXFCYVAA-UHFFFAOYSA-N
MW341.73 g/mol
LogP0.89
Rot. Bonds3

About 2-[4-chloro-2-fluoro-5-(oxolan-3-yloxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione

2-[4-chloro-2-fluoro-5-(oxolan-3-yloxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 14652640) has the molecular formula C14H13ClFN3O4 and a molecular weight of 341.73 g/mol. Its IUPAC name is 2-[4-chloro-2-fluoro-5-(oxolan-3-yloxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-chloro-2-fluoro-5-(oxolan-3-yloxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID14652640
Molecular FormulaC14H13ClFN3O4
Molecular Weight341.73 g/mol
Exact Mass341.06
IUPAC Name2-[4-chloro-2-fluoro-5-(oxolan-3-yloxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)cnn(-c2cc(OC3CCOC3)c(Cl)cc2F)c1=O
InChIInChI=1S/C14H13ClFN3O4/c1-18-13(20)6-17-19(14(18)21)11-5-12(9(15)4-10(11)16)23-8-2-3-22-7-8/h4-6,8H,2-3,7H2,1H3
InChIKeyDAIAZOGXFCYVAA-UHFFFAOYSA-N
XLogP0.89
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.73
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-fluoro-5-(oxolan-3-yloxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-chloro-2-fluoro-5-(oxolan-3-yloxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione (CID 14652640) is 2-[4-chloro-2-fluoro-5-(oxolan-3-yloxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-chloro-2-fluoro-5-(oxolan-3-yloxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-chloro-2-fluoro-5-(oxolan-3-yloxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione is Cn1c(=O)cnn(-c2cc(OC3CCOC3)c(Cl)cc2F)c1=O.
What is the InChIKey of 2-[4-chloro-2-fluoro-5-(oxolan-3-yloxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is DAIAZOGXFCYVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O4/c1-18-13(20)6-17-19(14(18)21)11-5-12(9(15)4-10(11)16)23-8-2-3-22-7-8/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 2-[4-chloro-2-fluoro-5-(oxolan-3-yloxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione?
2-[4-chloro-2-fluoro-5-(oxolan-3-yloxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 341.73 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-fluoro-5-(oxolan-3-yloxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 14652640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).