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

C19H15FN4O3S — CID 2214178

IUPAC1-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15FN4O3S/c1-2-11-23-18(14-5-9-16(10-6-14)24(26)27)21-22-19(23)28-12-17(25)13-3-7-15(20)8-4-13/h2-10H,1,11-12H2
InChIKeyCDDLGEGUOWWABY-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.15
Rot. Bonds8

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

1-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2214178) has the molecular formula C19H15FN4O3S and a molecular weight of 398.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2214178
Molecular FormulaC19H15FN4O3S
Molecular Weight398.42 g/mol
Exact Mass398.08
IUPAC Name1-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15FN4O3S/c1-2-11-23-18(14-5-9-16(10-6-14)24(26)27)21-22-19(23)28-12-17(25)13-3-7-15(20)8-4-13/h2-10H,1,11-12H2
InChIKeyCDDLGEGUOWWABY-UHFFFAOYSA-N
XLogP4.15
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2214178) is 1-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is CDDLGEGUOWWABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O3S/c1-2-11-23-18(14-5-9-16(10-6-14)24(26)27)21-22-19(23)28-12-17(25)13-3-7-15(20)8-4-13/h2-10H,1,11-12H2.
What are the key properties of 1-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 398.42 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2214178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).