1-(4-fluorophenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C17H13FN4O3S — CID 1313556

IUPAC1-(4-fluorophenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13FN4O3S/c1-21-16(12-3-2-4-14(9-12)22(24)25)19-20-17(21)26-10-15(23)11-5-7-13(18)8-6-11/h2-9H,10H2,1H3
InChIKeyURSQHLGTSFLKKD-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.50
Rot. Bonds6

About 1-(4-fluorophenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-fluorophenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1313556) has the molecular formula C17H13FN4O3S and a molecular weight of 372.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1313556
Molecular FormulaC17H13FN4O3S
Molecular Weight372.38 g/mol
Exact Mass372.07
IUPAC Name1-(4-fluorophenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13FN4O3S/c1-21-16(12-3-2-4-14(9-12)22(24)25)19-20-17(21)26-10-15(23)11-5-7-13(18)8-6-11/h2-9H,10H2,1H3
InChIKeyURSQHLGTSFLKKD-UHFFFAOYSA-N
XLogP3.50
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(4-fluorophenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1313556) is 1-(4-fluorophenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is URSQHLGTSFLKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3S/c1-21-16(12-3-2-4-14(9-12)22(24)25)19-20-17(21)26-10-15(23)11-5-7-13(18)8-6-11/h2-9H,10H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 372.38 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1313556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).