(E)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide

C24H22N4O2S2 — CID 42480423

IUPAC(E)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1ccc(-n2c(CNC(=O)/C=C/c3cccs3)nnc2SCc2ccccc2)cc1
InChIInChI=1S/C24H22N4O2S2/c1-30-20-11-9-19(10-12-20)28-22(16-25-23(29)14-13-21-8-5-15-31-21)26-27-24(28)32-17-18-6-3-2-4-7-18/h2-15H,16-17H2,1H3,(H,25,29)/b14-13+
InChIKeyPXHQMAKKQMTKLI-BUHFOSPRSA-N
MW462.60 g/mol
LogP4.96
Rot. Bonds9

About (E)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 42480423) has the molecular formula C24H22N4O2S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is (E)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID42480423
Molecular FormulaC24H22N4O2S2
Molecular Weight462.60 g/mol
Exact Mass462.12
IUPAC Name(E)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1ccc(-n2c(CNC(=O)/C=C/c3cccs3)nnc2SCc2ccccc2)cc1
InChIInChI=1S/C24H22N4O2S2/c1-30-20-11-9-19(10-12-20)28-22(16-25-23(29)14-13-21-8-5-15-31-21)26-27-24(28)32-17-18-6-3-2-4-7-18/h2-15H,16-17H2,1H3,(H,25,29)/b14-13+
InChIKeyPXHQMAKKQMTKLI-BUHFOSPRSA-N
XLogP4.96
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 42472942
(E)-N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 42277366
N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 74781066
N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 26327747
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 44914305
N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827452
(E)-N-[[4-(4-methoxyphenoxy)phenyl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 139582326
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914340
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 44722158
(4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 25293273
3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole
CID 24718777
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 42750395

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide (CID 42480423) is (E)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide is COc1ccc(-n2c(CNC(=O)/C=C/c3cccs3)nnc2SCc2ccccc2)cc1.
What is the InChIKey of (E)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is PXHQMAKKQMTKLI-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H22N4O2S2/c1-30-20-11-9-19(10-12-20)28-22(16-25-23(29)14-13-21-8-5-15-31-21)26-27-24(28)32-17-18-6-3-2-4-7-18/h2-15H,16-17H2,1H3,(H,25,29)/b14-13+.
What are the key properties of (E)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 462.60 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 42480423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).