3-(2-fluoro-4-nitrophenyl)sulfanyl-4-methyl-5-(3-methylphenyl)-1,2,4-triazole

C16H13FN4O2S — CID 78863491

IUPAC3-(2-fluoro-4-nitrophenyl)sulfanyl-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(Sc3ccc([N+](=O)[O-])cc3F)n2C)c1
InChIInChI=1S/C16H13FN4O2S/c1-10-4-3-5-11(8-10)15-18-19-16(20(15)2)24-14-7-6-12(21(22)23)9-13(14)17/h3-9H,1-2H3
InChIKeyOYNNTYFHHNKHHC-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.99
Rot. Bonds4

About 3-(2-fluoro-4-nitrophenyl)sulfanyl-4-methyl-5-(3-methylphenyl)-1,2,4-triazole

3-(2-fluoro-4-nitrophenyl)sulfanyl-4-methyl-5-(3-methylphenyl)-1,2,4-triazole (PubChem CID 78863491) has the molecular formula C16H13FN4O2S and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-(2-fluoro-4-nitrophenyl)sulfanyl-4-methyl-5-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-fluoro-4-nitrophenyl)sulfanyl-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
PubChem CID78863491
Molecular FormulaC16H13FN4O2S
Molecular Weight344.37 g/mol
Exact Mass344.07
IUPAC Name3-(2-fluoro-4-nitrophenyl)sulfanyl-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(Sc3ccc([N+](=O)[O-])cc3F)n2C)c1
InChIInChI=1S/C16H13FN4O2S/c1-10-4-3-5-11(8-10)15-18-19-16(20(15)2)24-14-7-6-12(21(22)23)9-13(14)17/h3-9H,1-2H3
InChIKeyOYNNTYFHHNKHHC-UHFFFAOYSA-N
XLogP3.99
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
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-(2-fluoro-4-nitrophenyl)sulfanyl-4-methyl-5-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(2-fluoro-4-nitrophenyl)sulfanyl-4-methyl-5-(3-methylphenyl)-1,2,4-triazole (CID 78863491) is 3-(2-fluoro-4-nitrophenyl)sulfanyl-4-methyl-5-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2-fluoro-4-nitrophenyl)sulfanyl-4-methyl-5-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(2-fluoro-4-nitrophenyl)sulfanyl-4-methyl-5-(3-methylphenyl)-1,2,4-triazole is Cc1cccc(-c2nnc(Sc3ccc([N+](=O)[O-])cc3F)n2C)c1.
What is the InChIKey of 3-(2-fluoro-4-nitrophenyl)sulfanyl-4-methyl-5-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is OYNNTYFHHNKHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2S/c1-10-4-3-5-11(8-10)15-18-19-16(20(15)2)24-14-7-6-12(21(22)23)9-13(14)17/h3-9H,1-2H3.
What are the key properties of 3-(2-fluoro-4-nitrophenyl)sulfanyl-4-methyl-5-(3-methylphenyl)-1,2,4-triazole?
3-(2-fluoro-4-nitrophenyl)sulfanyl-4-methyl-5-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 344.37 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-nitrophenyl)sulfanyl-4-methyl-5-(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 78863491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).