(E)-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylprop-2-enamide

C32H26FN5O3S — CID 42746697

IUPAC(E)-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H26FN5O3S/c33-26-14-11-25(12-15-26)22-42-32-36-35-31(37(32)27-16-18-28(19-17-27)38(40)41)29(21-24-9-5-2-6-10-24)34-30(39)20-13-23-7-3-1-4-8-23/h1-20,29H,21-22H2,(H,34,39)/b20-13+
InChIKeyWKYSXEBTZCLFSF-DEDYPNTBSA-N
MW579.66 g/mol
LogP6.72
Rot. Bonds11

About (E)-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylprop-2-enamide

(E)-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylprop-2-enamide (PubChem CID 42746697) has the molecular formula C32H26FN5O3S and a molecular weight of 579.66 g/mol. Its IUPAC name is (E)-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylprop-2-enamide
PubChem CID42746697
Molecular FormulaC32H26FN5O3S
Molecular Weight579.66 g/mol
Exact Mass579.17
IUPAC Name(E)-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H26FN5O3S/c33-26-14-11-25(12-15-26)22-42-32-36-35-31(37(32)27-16-18-28(19-17-27)38(40)41)29(21-24-9-5-2-6-10-24)34-30(39)20-13-23-7-3-1-4-8-23/h1-20,29H,21-22H2,(H,34,39)/b20-13+
InChIKeyWKYSXEBTZCLFSF-DEDYPNTBSA-N
XLogP6.72
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylprop-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

Related Compounds

3-chloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dimethylpropanamide
CID 42746682
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide
CID 42746698
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-methoxyphenyl)urea
CID 3892374
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
CID 4045549
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-methoxybenzamide
CID 42746692
3-fluoro-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 4519304
2-fluoro-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 3303557
N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,6-dimethoxybenzamide
CID 42748697
1-(4-ethylphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42747035
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3684495
1-(3,4-difluorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 4004931
2-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide
CID 5027128

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylprop-2-enamide (CID 42746697) is (E)-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC(Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylprop-2-enamide?
The InChIKey is WKYSXEBTZCLFSF-DEDYPNTBSA-N. The full InChI is InChI=1S/C32H26FN5O3S/c33-26-14-11-25(12-15-26)22-42-32-36-35-31(37(32)27-16-18-28(19-17-27)38(40)41)29(21-24-9-5-2-6-10-24)34-30(39)20-13-23-7-3-1-4-8-23/h1-20,29H,21-22H2,(H,34,39)/b20-13+.
What are the key properties of (E)-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylprop-2-enamide?
(E)-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylprop-2-enamide has a molecular weight of 579.66 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 42746697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).