2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide

C17H16N6O3S2 — CID 17019199

IUPAC2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESC=CCn1c(CC(=O)Nc2nccs2)nnc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N6O3S2/c1-2-8-22-14(10-15(24)19-16-18-7-9-27-16)20-21-17(22)28-11-12-3-5-13(6-4-12)23(25)26/h2-7,9H,1,8,10-11H2,(H,18,19,24)
InChIKeyXRIINWBZLDLVFG-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.30
Rot. Bonds9

About 2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 17019199) has the molecular formula C17H16N6O3S2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID17019199
Molecular FormulaC17H16N6O3S2
Molecular Weight416.49 g/mol
Exact Mass416.07
IUPAC Name2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESC=CCn1c(CC(=O)Nc2nccs2)nnc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N6O3S2/c1-2-8-22-14(10-15(24)19-16-18-7-9-27-16)20-21-17(22)28-11-12-3-5-13(6-4-12)23(25)26/h2-7,9H,1,8,10-11H2,(H,18,19,24)
InChIKeyXRIINWBZLDLVFG-UHFFFAOYSA-N
XLogP3.30
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze 2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide 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

N-(4-methoxyphenyl)-2-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 4265926
2-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 2981943
2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 1423711
4-fluoro-N-[[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 4235054
2-[[5-[(4-tert-butylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 19632892
2-chloro-N-[[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126348116
2-methyl-N-[[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126347957
3-(4-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 3642332
2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 21378578
2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126369183
2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 6469495
2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 2922215

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 17019199) is 2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide is C=CCn1c(CC(=O)Nc2nccs2)nnc1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is XRIINWBZLDLVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S2/c1-2-8-22-14(10-15(24)19-16-18-7-9-27-16)20-21-17(22)28-11-12-3-5-13(6-4-12)23(25)26/h2-7,9H,1,8,10-11H2,(H,18,19,24).
What are the key properties of 2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 416.49 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 17019199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).