4-ethyl-3-(1-methyl-5-nitroimidazol-2-yl)-1H-1,2,4-triazole-5-thione

C8H10N6O2S — CID 10037941

IUPAC4-ethyl-3-(1-methyl-5-nitroimidazol-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ncc([N+](=O)[O-])n2C)n[nH]c1=S
InChIInChI=1S/C8H10N6O2S/c1-3-13-7(10-11-8(13)17)6-9-4-5(12(6)2)14(15)16/h4H,3H2,1-2H3,(H,11,17)
InChIKeyPPRLPPAIIUUUEO-UHFFFAOYSA-N
MW254.27 g/mol
LogP1.27
Rot. Bonds3

About 4-ethyl-3-(1-methyl-5-nitroimidazol-2-yl)-1H-1,2,4-triazole-5-thione

4-ethyl-3-(1-methyl-5-nitroimidazol-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 10037941) has the molecular formula C8H10N6O2S and a molecular weight of 254.27 g/mol. Its IUPAC name is 4-ethyl-3-(1-methyl-5-nitroimidazol-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(1-methyl-5-nitroimidazol-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID10037941
Molecular FormulaC8H10N6O2S
Molecular Weight254.27 g/mol
Exact Mass254.06
IUPAC Name4-ethyl-3-(1-methyl-5-nitroimidazol-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ncc([N+](=O)[O-])n2C)n[nH]c1=S
InChIInChI=1S/C8H10N6O2S/c1-3-13-7(10-11-8(13)17)6-9-4-5(12(6)2)14(15)16/h4H,3H2,1-2H3,(H,11,17)
InChIKeyPPRLPPAIIUUUEO-UHFFFAOYSA-N
XLogP1.27
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.27
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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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(1-methyl-5-nitroimidazol-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(1-methyl-5-nitroimidazol-2-yl)-1H-1,2,4-triazole-5-thione (CID 10037941) is 4-ethyl-3-(1-methyl-5-nitroimidazol-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(1-methyl-5-nitroimidazol-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(1-methyl-5-nitroimidazol-2-yl)-1H-1,2,4-triazole-5-thione is CCn1c(-c2ncc([N+](=O)[O-])n2C)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(1-methyl-5-nitroimidazol-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PPRLPPAIIUUUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O2S/c1-3-13-7(10-11-8(13)17)6-9-4-5(12(6)2)14(15)16/h4H,3H2,1-2H3,(H,11,17).
What are the key properties of 4-ethyl-3-(1-methyl-5-nitroimidazol-2-yl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(1-methyl-5-nitroimidazol-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 254.27 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(1-methyl-5-nitroimidazol-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 10037941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).