4-(2-methoxyethyl)-3-(3-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione

C12H14N4O4S — CID 104783587

IUPAC4-(2-methoxyethyl)-3-(3-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2ccc([N+](=O)[O-])c(OC)c2)n[nH]c1=S
InChIInChI=1S/C12H14N4O4S/c1-19-6-5-15-11(13-14-12(15)21)8-3-4-9(16(17)18)10(7-8)20-2/h3-4,7H,5-6H2,1-2H3,(H,14,21)
InChIKeyHRFAOOAGXPJXRX-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.17
Rot. Bonds6

About 4-(2-methoxyethyl)-3-(3-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione

4-(2-methoxyethyl)-3-(3-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 104783587) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-(3-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-(3-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID104783587
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name4-(2-methoxyethyl)-3-(3-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2ccc([N+](=O)[O-])c(OC)c2)n[nH]c1=S
InChIInChI=1S/C12H14N4O4S/c1-19-6-5-15-11(13-14-12(15)21)8-3-4-9(16(17)18)10(7-8)20-2/h3-4,7H,5-6H2,1-2H3,(H,14,21)
InChIKeyHRFAOOAGXPJXRX-UHFFFAOYSA-N
XLogP2.17
TPSA95.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.17
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

3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115391525
4-(2-methoxyethyl)-3-(5-nitrofuran-2-yl)-1H-1,2,4-triazole-5-thione
CID 113300558
4-(2-methoxyethyl)-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 18524099
[5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 104785218
4-(2-methoxyethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115391102
3-(4-methyl-3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 53263259
3-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390850
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
CID 82442056
4-ethyl-3-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 104783582
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
CID 4867940
4-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 113299972
3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
CID 110187666

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-3-(3-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxyethyl)-3-(3-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione (CID 104783587) is 4-(2-methoxyethyl)-3-(3-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxyethyl)-3-(3-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxyethyl)-3-(3-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione is COCCn1c(-c2ccc([N+](=O)[O-])c(OC)c2)n[nH]c1=S.
What is the InChIKey of 4-(2-methoxyethyl)-3-(3-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HRFAOOAGXPJXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-19-6-5-15-11(13-14-12(15)21)8-3-4-9(16(17)18)10(7-8)20-2/h3-4,7H,5-6H2,1-2H3,(H,14,21).
What are the key properties of 4-(2-methoxyethyl)-3-(3-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
4-(2-methoxyethyl)-3-(3-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 310.34 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-(3-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 104783587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).