4-(2-methoxyethyl)-3-(5-nitrofuran-2-yl)-1H-1,2,4-triazole-5-thione

C9H10N4O4S — CID 113300558

IUPAC4-(2-methoxyethyl)-3-(5-nitrofuran-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2ccc([N+](=O)[O-])o2)n[nH]c1=S
InChIInChI=1S/C9H10N4O4S/c1-16-5-4-12-8(10-11-9(12)18)6-2-3-7(17-6)13(14)15/h2-3H,4-5H2,1H3,(H,11,18)
InChIKeyLFNLXSJAOOJFOB-UHFFFAOYSA-N
MW270.27 g/mol
LogP1.76
Rot. Bonds5

About 4-(2-methoxyethyl)-3-(5-nitrofuran-2-yl)-1H-1,2,4-triazole-5-thione

4-(2-methoxyethyl)-3-(5-nitrofuran-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 113300558) has the molecular formula C9H10N4O4S and a molecular weight of 270.27 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-(5-nitrofuran-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-(5-nitrofuran-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID113300558
Molecular FormulaC9H10N4O4S
Molecular Weight270.27 g/mol
Exact Mass270.04
IUPAC Name4-(2-methoxyethyl)-3-(5-nitrofuran-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2ccc([N+](=O)[O-])o2)n[nH]c1=S
InChIInChI=1S/C9H10N4O4S/c1-16-5-4-12-8(10-11-9(12)18)6-2-3-7(17-6)13(14)15/h2-3H,4-5H2,1H3,(H,11,18)
InChIKeyLFNLXSJAOOJFOB-UHFFFAOYSA-N
XLogP1.76
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethyl)-3-(3-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 104783587
4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 115391281
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
CID 82442056
4-methyl-6-(5-nitrofuran-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 134123340
4-(2-methoxyethyl)-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 18524099
3-(2-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 113300441
4-(2-methoxyethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115391102
3-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391250
3-(2,3-difluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391300
3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
CID 4776207
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one
CID 82524576
4-(2-methoxyethyl)-3-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 113300452

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-3-(5-nitrofuran-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxyethyl)-3-(5-nitrofuran-2-yl)-1H-1,2,4-triazole-5-thione (CID 113300558) is 4-(2-methoxyethyl)-3-(5-nitrofuran-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxyethyl)-3-(5-nitrofuran-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxyethyl)-3-(5-nitrofuran-2-yl)-1H-1,2,4-triazole-5-thione is COCCn1c(-c2ccc([N+](=O)[O-])o2)n[nH]c1=S.
What is the InChIKey of 4-(2-methoxyethyl)-3-(5-nitrofuran-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LFNLXSJAOOJFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4S/c1-16-5-4-12-8(10-11-9(12)18)6-2-3-7(17-6)13(14)15/h2-3H,4-5H2,1H3,(H,11,18).
What are the key properties of 4-(2-methoxyethyl)-3-(5-nitrofuran-2-yl)-1H-1,2,4-triazole-5-thione?
4-(2-methoxyethyl)-3-(5-nitrofuran-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 270.27 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-(5-nitrofuran-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).