2-[3-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-5-oxo-1,2,4-triazin-2-yl]acetic acid

C13H11F2N3O3S — CID 143241861

IUPAC2-[3-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-5-oxo-1,2,4-triazin-2-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(SCc2cccc(F)c2F)nc1=O
InChIInChI=1S/C13H11F2N3O3S/c1-7-12(21)16-13(18(17-7)5-10(19)20)22-6-8-3-2-4-9(14)11(8)15/h2-4H,5-6H2,1H3,(H,19,20)
InChIKeyIVKVSMHOHFYPOG-UHFFFAOYSA-N
MW327.31 g/mol
LogP1.60
Rot. Bonds5

About 2-[3-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-5-oxo-1,2,4-triazin-2-yl]acetic acid

2-[3-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-5-oxo-1,2,4-triazin-2-yl]acetic acid (PubChem CID 143241861) has the molecular formula C13H11F2N3O3S and a molecular weight of 327.31 g/mol. Its IUPAC name is 2-[3-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-5-oxo-1,2,4-triazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-5-oxo-1,2,4-triazin-2-yl]acetic acid
PubChem CID143241861
Molecular FormulaC13H11F2N3O3S
Molecular Weight327.31 g/mol
Exact Mass327.05
IUPAC Name2-[3-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-5-oxo-1,2,4-triazin-2-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(SCc2cccc(F)c2F)nc1=O
InChIInChI=1S/C13H11F2N3O3S/c1-7-12(21)16-13(18(17-7)5-10(19)20)22-6-8-3-2-4-9(14)11(8)15/h2-4H,5-6H2,1H3,(H,19,20)
InChIKeyIVKVSMHOHFYPOG-UHFFFAOYSA-N
XLogP1.60
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-5-oxo-1,2,4-triazin-2-yl]acetic acid with MolForge

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Related Compounds

2-[(2,3-difluorophenyl)methylsulfanyl]-3-methylquinazolin-4-one
CID 18099673
2-[5-[(2-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetic acid
CID 112651716
2-[4,6-dichloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-5-yl]acetic acid
CID 22288510
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-7-fluoro-4-oxoquinolin-1-yl]acetic acid
CID 23614328
2-(4-fluoro-3-methylindazol-2-yl)acetic acid
CID 84722585
4-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylaniline
CID 39417695
2-(2,3-difluorophenyl)acetic acid;hydrochloride
CID 172702403
2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid
CID 143241935
3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80556469
6-[(2,3-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 61304812
3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786454
3-[(3-amino-2-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785865

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-5-oxo-1,2,4-triazin-2-yl]acetic acid?
The IUPAC name of 2-[3-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-5-oxo-1,2,4-triazin-2-yl]acetic acid (CID 143241861) is 2-[3-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-5-oxo-1,2,4-triazin-2-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-5-oxo-1,2,4-triazin-2-yl]acetic acid?
The canonical SMILES for 2-[3-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-5-oxo-1,2,4-triazin-2-yl]acetic acid is Cc1nn(CC(=O)O)c(SCc2cccc(F)c2F)nc1=O.
What is the InChIKey of 2-[3-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-5-oxo-1,2,4-triazin-2-yl]acetic acid?
The InChIKey is IVKVSMHOHFYPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O3S/c1-7-12(21)16-13(18(17-7)5-10(19)20)22-6-8-3-2-4-9(14)11(8)15/h2-4H,5-6H2,1H3,(H,19,20).
What are the key properties of 2-[3-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-5-oxo-1,2,4-triazin-2-yl]acetic acid?
2-[3-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-5-oxo-1,2,4-triazin-2-yl]acetic acid has a molecular weight of 327.31 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-5-oxo-1,2,4-triazin-2-yl]acetic acid is sourced from PubChem (CID 143241861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).