4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfonyl-1,2,4-triazole

C8H10N6O4S — CID 11055255

IUPAC4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfonyl-1,2,4-triazole
SMILESCn1c([N+](=O)[O-])cnc1-c1nnc(S(C)(=O)=O)n1C
InChIInChI=1S/C8H10N6O4S/c1-12-5(14(15)16)4-9-6(12)7-10-11-8(13(7)2)19(3,17)18/h4H,1-3H3
InChIKeyXEGIVNZICGOFFK-UHFFFAOYSA-N
MW286.27 g/mol
LogP-0.47
Rot. Bonds3

About 4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfonyl-1,2,4-triazole

4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfonyl-1,2,4-triazole (PubChem CID 11055255) has the molecular formula C8H10N6O4S and a molecular weight of 286.27 g/mol. Its IUPAC name is 4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfonyl-1,2,4-triazole
PubChem CID11055255
Molecular FormulaC8H10N6O4S
Molecular Weight286.27 g/mol
Exact Mass286.05
IUPAC Name4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfonyl-1,2,4-triazole
SMILESCn1c([N+](=O)[O-])cnc1-c1nnc(S(C)(=O)=O)n1C
InChIInChI=1S/C8H10N6O4S/c1-12-5(14(15)16)4-9-6(12)7-10-11-8(13(7)2)19(3,17)18/h4H,1-3H3
InChIKeyXEGIVNZICGOFFK-UHFFFAOYSA-N
XLogP-0.47
TPSA125.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfonyl-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfonyl-1,2,4-triazole (CID 11055255) is 4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfonyl-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfonyl-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfonyl-1,2,4-triazole is Cn1c([N+](=O)[O-])cnc1-c1nnc(S(C)(=O)=O)n1C.
What is the InChIKey of 4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfonyl-1,2,4-triazole?
The InChIKey is XEGIVNZICGOFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O4S/c1-12-5(14(15)16)4-9-6(12)7-10-11-8(13(7)2)19(3,17)18/h4H,1-3H3.
What are the key properties of 4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfonyl-1,2,4-triazole?
4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfonyl-1,2,4-triazole has a molecular weight of 286.27 g/mol, XLogP of -0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfonyl-1,2,4-triazole is sourced from PubChem (CID 11055255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).