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

C11H11FN4O3S — CID 62882363

IUPAC3-(3-fluoro-2-nitrophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2cccc(F)c2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C11H11FN4O3S/c1-6(2)15-10(17)13-14-11(15)20-8-5-3-4-7(12)9(8)16(18)19/h3-6H,1-2H3,(H,13,17)
InChIKeyVPXNFTYFRWXQNM-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.35
Rot. Bonds4

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

3-(3-fluoro-2-nitrophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 62882363) has the molecular formula C11H11FN4O3S and a molecular weight of 298.30 g/mol. Its IUPAC name is 3-(3-fluoro-2-nitrophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-fluoro-2-nitrophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID62882363
Molecular FormulaC11H11FN4O3S
Molecular Weight298.30 g/mol
Exact Mass298.05
IUPAC Name3-(3-fluoro-2-nitrophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2cccc(F)c2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C11H11FN4O3S/c1-6(2)15-10(17)13-14-11(15)20-8-5-3-4-7(12)9(8)16(18)19/h3-6H,1-2H3,(H,13,17)
InChIKeyVPXNFTYFRWXQNM-UHFFFAOYSA-N
XLogP2.35
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.35
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-nitrophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-fluoro-2-nitrophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 62882363) is 3-(3-fluoro-2-nitrophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-fluoro-2-nitrophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-fluoro-2-nitrophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(Sc2cccc(F)c2[N+](=O)[O-])n[nH]c1=O.
What is the InChIKey of 3-(3-fluoro-2-nitrophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is VPXNFTYFRWXQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O3S/c1-6(2)15-10(17)13-14-11(15)20-8-5-3-4-7(12)9(8)16(18)19/h3-6H,1-2H3,(H,13,17).
What are the key properties of 3-(3-fluoro-2-nitrophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(3-fluoro-2-nitrophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 298.30 g/mol, XLogP of 2.35, 4 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-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).