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

C17H20N4O4S — CID 4737246

IUPACethyl 4-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESC=CCn1c(SCCCC(=O)OCC)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N4O4S/c1-3-11-20-16(13-7-9-14(10-8-13)21(23)24)18-19-17(20)26-12-5-6-15(22)25-4-2/h3,7-10H,1,4-6,11-12H2,2H3
InChIKeyZPIPVLIOMCVTIH-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.47
Rot. Bonds10

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

ethyl 4-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate (PubChem CID 4737246) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is ethyl 4-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
PubChem CID4737246
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Nameethyl 4-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESC=CCn1c(SCCCC(=O)OCC)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N4O4S/c1-3-11-20-16(13-7-9-14(10-8-13)21(23)24)18-19-17(20)26-12-5-6-15(22)25-4-2/h3,7-10H,1,4-6,11-12H2,2H3
InChIKeyZPIPVLIOMCVTIH-UHFFFAOYSA-N
XLogP3.47
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

ethyl 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 134066240
2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2673020
3-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 134066400
(2R)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 51601946
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 1319779
N-[(4-methylphenyl)methyl]-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2673495
N-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1315275
3-(4-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 3642332
N-ethoxy-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42742437
3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole
CID 38113705
(4-ethylpiperazin-1-yl)-[2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone
CID 83282198
4-nitro-N'-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 3572519

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The IUPAC name of ethyl 4-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate (CID 4737246) is ethyl 4-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl 4-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl 4-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate is C=CCn1c(SCCCC(=O)OCC)nnc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The InChIKey is ZPIPVLIOMCVTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-3-11-20-16(13-7-9-14(10-8-13)21(23)24)18-19-17(20)26-12-5-6-15(22)25-4-2/h3,7-10H,1,4-6,11-12H2,2H3.
What are the key properties of ethyl 4-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
ethyl 4-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate has a molecular weight of 376.44 g/mol, XLogP of 3.47, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate is sourced from PubChem (CID 4737246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).