3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C9H7FN4O3S — CID 55128756

IUPAC3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2cccc(F)c2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C9H7FN4O3S/c1-13-8(15)11-12-9(13)18-6-4-2-3-5(10)7(6)14(16)17/h2-4H,1H3,(H,11,15)
InChIKeyJSJHRCZPPFVRNQ-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.31
Rot. Bonds3

About 3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 55128756) has the molecular formula C9H7FN4O3S and a molecular weight of 270.25 g/mol. Its IUPAC name is 3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID55128756
Molecular FormulaC9H7FN4O3S
Molecular Weight270.25 g/mol
Exact Mass270.02
IUPAC Name3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2cccc(F)c2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C9H7FN4O3S/c1-13-8(15)11-12-9(13)18-6-4-2-3-5(10)7(6)14(16)17/h2-4H,1H3,(H,11,15)
InChIKeyJSJHRCZPPFVRNQ-UHFFFAOYSA-N
XLogP1.31
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 114066456
2-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 79522608
1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene
CID 62689821
3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80930259
1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene
CID 62690853
4-cyclopropyl-3-(3-hydrazinyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 80928909
1-fluoro-3-(3-methylphenyl)sulfanyl-2-nitrobenzene
CID 62688959
3-(2-amino-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882302
2-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 62898097
N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76976868
3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786185
2-(3-fluoro-2-nitrophenyl)sulfanylpyrimidine-4,6-diamine
CID 62688960

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 55128756) is 3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2cccc(F)c2[N+](=O)[O-])n[nH]c1=O.
What is the InChIKey of 3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is JSJHRCZPPFVRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4O3S/c1-13-8(15)11-12-9(13)18-6-4-2-3-5(10)7(6)14(16)17/h2-4H,1H3,(H,11,15).
What are the key properties of 3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 270.25 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55128756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).