4-ethyl-3-(4-methoxyphenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole

C17H16N4O4S — CID 16797383

IUPAC4-ethyl-3-(4-methoxyphenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole
SMILESCCn1c(S/C=C/c2ccc([N+](=O)[O-])o2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C17H16N4O4S/c1-3-20-16(12-4-6-13(24-2)7-5-12)18-19-17(20)26-11-10-14-8-9-15(25-14)21(22)23/h4-11H,3H2,1-2H3/b11-10+
InChIKeyCDZDWUKUYCJNMK-ZHACJKMWSA-N
MW372.41 g/mol
LogP4.24
Rot. Bonds7

About 4-ethyl-3-(4-methoxyphenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole

4-ethyl-3-(4-methoxyphenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole (PubChem CID 16797383) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is 4-ethyl-3-(4-methoxyphenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-(4-methoxyphenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole
PubChem CID16797383
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name4-ethyl-3-(4-methoxyphenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole
SMILESCCn1c(S/C=C/c2ccc([N+](=O)[O-])o2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C17H16N4O4S/c1-3-20-16(12-4-6-13(24-2)7-5-12)18-19-17(20)26-11-10-14-8-9-15(25-14)21(22)23/h4-11H,3H2,1-2H3/b11-10+
InChIKeyCDZDWUKUYCJNMK-ZHACJKMWSA-N
XLogP4.24
TPSA96.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-3-(4-fluorophenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole
CID 16589110
4-methyl-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-phenyl-1,2,4-triazole
CID 16961606
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4211405
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-3-propylquinazolin-4-one
CID 16961593
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 7813612
(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanylimidazol-4-one
CID 16961587
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
CID 6506965
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,3-thiazole
CID 71972689
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7813220
2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1143151
4-(2,4-dimethylphenyl)-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole
CID 16963076
2-(2-bromophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 30103342

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(4-methoxyphenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-(4-methoxyphenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole (CID 16797383) is 4-ethyl-3-(4-methoxyphenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-(4-methoxyphenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-(4-methoxyphenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole is CCn1c(S/C=C/c2ccc([N+](=O)[O-])o2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 4-ethyl-3-(4-methoxyphenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole?
The InChIKey is CDZDWUKUYCJNMK-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-3-20-16(12-4-6-13(24-2)7-5-12)18-19-17(20)26-11-10-14-8-9-15(25-14)21(22)23/h4-11H,3H2,1-2H3/b11-10+.
What are the key properties of 4-ethyl-3-(4-methoxyphenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole?
4-ethyl-3-(4-methoxyphenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole has a molecular weight of 372.41 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(4-methoxyphenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole is sourced from PubChem (CID 16797383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).