3-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole

C16H16N4O3S2 — CID 46484176

IUPAC3-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(OCCSc2nncn2CCc2cccs2)c1
InChIInChI=1S/C16H16N4O3S2/c21-20(22)13-3-1-4-14(11-13)23-8-10-25-16-18-17-12-19(16)7-6-15-5-2-9-24-15/h1-5,9,11-12H,6-8,10H2
InChIKeyAKZUNLIEPRNBLF-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.66
Rot. Bonds9

About 3-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole

3-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole (PubChem CID 46484176) has the molecular formula C16H16N4O3S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
PubChem CID46484176
Molecular FormulaC16H16N4O3S2
Molecular Weight376.46 g/mol
Exact Mass376.07
IUPAC Name3-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(OCCSc2nncn2CCc2cccs2)c1
InChIInChI=1S/C16H16N4O3S2/c21-20(22)13-3-1-4-14(11-13)23-8-10-25-16-18-17-12-19(16)7-6-15-5-2-9-24-15/h1-5,9,11-12H,6-8,10H2
InChIKeyAKZUNLIEPRNBLF-UHFFFAOYSA-N
XLogP3.66
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 134010799
3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 134010797
4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 78883251
ethyl 4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 134010901
5-methyl-1-[2-(3-nitrophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 52634881
3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 46484012
N-(3-chlorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55534026
4-[5-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine
CID 60597214
5,5-dimethyl-3-[3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 154773697
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
2-[[4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenoxy]methyl]pyridine
CID 60585762
1-(2-ethylsulfanylethoxy)-3-nitrobenzene
CID 60542074

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole (CID 46484176) is 3-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole is O=[N+]([O-])c1cccc(OCCSc2nncn2CCc2cccs2)c1.
What is the InChIKey of 3-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The InChIKey is AKZUNLIEPRNBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S2/c21-20(22)13-3-1-4-14(11-13)23-8-10-25-16-18-17-12-19(16)7-6-15-5-2-9-24-15/h1-5,9,11-12H,6-8,10H2.
What are the key properties of 3-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
3-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole has a molecular weight of 376.46 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole is sourced from PubChem (CID 46484176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).