2-(6-fluoro-3-propyl-2-sulfanylidene-1,3-benzoxazol-5-yl)-4-methyl-1,2,4-triazine-3,5-dione

C14H13FN4O3S — CID 100978090

IUPAC2-(6-fluoro-3-propyl-2-sulfanylidene-1,3-benzoxazol-5-yl)-4-methyl-1,2,4-triazine-3,5-dione
SMILESCCCn1c(=S)oc2cc(F)c(-n3ncc(=O)n(C)c3=O)cc21
InChIInChI=1S/C14H13FN4O3S/c1-3-4-18-10-6-9(8(15)5-11(10)22-14(18)23)19-13(21)17(2)12(20)7-16-19/h5-7H,3-4H2,1-2H3
InChIKeyNZHYOOAUEKIXQZ-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.76
Rot. Bonds3

About 2-(6-fluoro-3-propyl-2-sulfanylidene-1,3-benzoxazol-5-yl)-4-methyl-1,2,4-triazine-3,5-dione

2-(6-fluoro-3-propyl-2-sulfanylidene-1,3-benzoxazol-5-yl)-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 100978090) has the molecular formula C14H13FN4O3S and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-(6-fluoro-3-propyl-2-sulfanylidene-1,3-benzoxazol-5-yl)-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(6-fluoro-3-propyl-2-sulfanylidene-1,3-benzoxazol-5-yl)-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID100978090
Molecular FormulaC14H13FN4O3S
Molecular Weight336.35 g/mol
Exact Mass336.07
IUPAC Name2-(6-fluoro-3-propyl-2-sulfanylidene-1,3-benzoxazol-5-yl)-4-methyl-1,2,4-triazine-3,5-dione
SMILESCCCn1c(=S)oc2cc(F)c(-n3ncc(=O)n(C)c3=O)cc21
InChIInChI=1S/C14H13FN4O3S/c1-3-4-18-10-6-9(8(15)5-11(10)22-14(18)23)19-13(21)17(2)12(20)7-16-19/h5-7H,3-4H2,1-2H3
InChIKeyNZHYOOAUEKIXQZ-UHFFFAOYSA-N
XLogP1.76
TPSA74.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(6-fluoro-3-propyl-2-sulfanylidene-1,3-benzoxazol-5-yl)-4-methyl-1,2,4-triazine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chloro-2-fluoro-5-propoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 14276995
2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 21265603
2-[7-fluoro-3-oxo-4-(2-oxopropyl)-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione
CID 56689118
2-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 14277011
2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 21265530
2-[7-fluoro-4-(2-methoxyiminopropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione
CID 171984950
N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylprop-2-enamide
CID 23002997
3,6-dimethyl-1-propylpyrimidine-2,4-dione
CID 91622846
2-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 14839054
N-[2-bromo-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-3-(2-methoxyphenyl)-N-methylsulfonylpropanamide
CID 142900050
methyl 2-[2-[[3-fluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]methyl]-5-methylphenoxy]propanoate
CID 3502945
1-(difluoromethyl)-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-methylpyrimidine-2,4-dione
CID 19745815

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-3-propyl-2-sulfanylidene-1,3-benzoxazol-5-yl)-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(6-fluoro-3-propyl-2-sulfanylidene-1,3-benzoxazol-5-yl)-4-methyl-1,2,4-triazine-3,5-dione (CID 100978090) is 2-(6-fluoro-3-propyl-2-sulfanylidene-1,3-benzoxazol-5-yl)-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(6-fluoro-3-propyl-2-sulfanylidene-1,3-benzoxazol-5-yl)-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(6-fluoro-3-propyl-2-sulfanylidene-1,3-benzoxazol-5-yl)-4-methyl-1,2,4-triazine-3,5-dione is CCCn1c(=S)oc2cc(F)c(-n3ncc(=O)n(C)c3=O)cc21.
What is the InChIKey of 2-(6-fluoro-3-propyl-2-sulfanylidene-1,3-benzoxazol-5-yl)-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is NZHYOOAUEKIXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O3S/c1-3-4-18-10-6-9(8(15)5-11(10)22-14(18)23)19-13(21)17(2)12(20)7-16-19/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-(6-fluoro-3-propyl-2-sulfanylidene-1,3-benzoxazol-5-yl)-4-methyl-1,2,4-triazine-3,5-dione?
2-(6-fluoro-3-propyl-2-sulfanylidene-1,3-benzoxazol-5-yl)-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 336.35 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-3-propyl-2-sulfanylidene-1,3-benzoxazol-5-yl)-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 100978090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).