(E)-3-(3-fluorophenyl)-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide

C19H16F2N4OS — CID 42363493

IUPAC(E)-3-(3-fluorophenyl)-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
SMILESCSc1nnc(CNC(=O)/C=C/c2cccc(F)c2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H16F2N4OS/c1-27-19-24-23-17(25(19)16-8-6-14(20)7-9-16)12-22-18(26)10-5-13-3-2-4-15(21)11-13/h2-11H,12H2,1H3,(H,22,26)/b10-5+
InChIKeyIQZIFXYISIYZHY-BJMVGYQFSA-N
MW386.43 g/mol
LogP3.60
Rot. Bonds6

About (E)-3-(3-fluorophenyl)-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide

(E)-3-(3-fluorophenyl)-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (PubChem CID 42363493) has the molecular formula C19H16F2N4OS and a molecular weight of 386.43 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
PubChem CID42363493
Molecular FormulaC19H16F2N4OS
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name(E)-3-(3-fluorophenyl)-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
SMILESCSc1nnc(CNC(=O)/C=C/c2cccc(F)c2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H16F2N4OS/c1-27-19-24-23-17(25(19)16-8-6-14(20)7-9-16)12-22-18(26)10-5-13-3-2-4-15(21)11-13/h2-11H,12H2,1H3,(H,22,26)/b10-5+
InChIKeyIQZIFXYISIYZHY-BJMVGYQFSA-N
XLogP3.60
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(3-fluorophenyl)-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (CID 42363493) is (E)-3-(3-fluorophenyl)-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is CSc1nnc(CNC(=O)/C=C/c2cccc(F)c2)n1-c1ccc(F)cc1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
The InChIKey is IQZIFXYISIYZHY-BJMVGYQFSA-N. The full InChI is InChI=1S/C19H16F2N4OS/c1-27-19-24-23-17(25(19)16-8-6-14(20)7-9-16)12-22-18(26)10-5-13-3-2-4-15(21)11-13/h2-11H,12H2,1H3,(H,22,26)/b10-5+.
What are the key properties of (E)-3-(3-fluorophenyl)-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
(E)-3-(3-fluorophenyl)-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide has a molecular weight of 386.43 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 42363493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).