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

C8H10N6O2S — CID 10956096

IUPAC4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(-c2ncc([N+](=O)[O-])n2C)n1C
InChIInChI=1S/C8H10N6O2S/c1-12-5(14(15)16)4-9-6(12)7-10-11-8(17-3)13(7)2/h4H,1-3H3
InChIKeyNQPJTWBMDQDFIY-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.85
Rot. Bonds3

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

4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfanyl-1,2,4-triazole (PubChem CID 10956096) has the molecular formula C8H10N6O2S and a molecular weight of 254.28 g/mol. Its IUPAC name is 4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfanyl-1,2,4-triazole
PubChem CID10956096
Molecular FormulaC8H10N6O2S
Molecular Weight254.28 g/mol
Exact Mass254.06
IUPAC Name4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(-c2ncc([N+](=O)[O-])n2C)n1C
InChIInChI=1S/C8H10N6O2S/c1-12-5(14(15)16)4-9-6(12)7-10-11-8(17-3)13(7)2/h4H,1-3H3
InChIKeyNQPJTWBMDQDFIY-UHFFFAOYSA-N
XLogP0.85
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfanyl-1,2,4-triazole (CID 10956096) is 4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfanyl-1,2,4-triazole is CSc1nnc(-c2ncc([N+](=O)[O-])n2C)n1C.
What is the InChIKey of 4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is NQPJTWBMDQDFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O2S/c1-12-5(14(15)16)4-9-6(12)7-10-11-8(17-3)13(7)2/h4H,1-3H3.
What are the key properties of 4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfanyl-1,2,4-triazole?
4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 254.28 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1-methyl-5-nitroimidazol-2-yl)-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 10956096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).