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

C9H12N6O4S — CID 5298731

IUPAC4-methyl-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]-5-methylsulfonyl-1,2,4-triazole
SMILESCc1ncc([N+](=O)[O-])n1Cc1nnc(S(C)(=O)=O)n1C
InChIInChI=1S/C9H12N6O4S/c1-6-10-4-8(15(16)17)14(6)5-7-11-12-9(13(7)2)20(3,18)19/h4H,5H2,1-3H3
InChIKeyMYOXRPLOXPQBJT-UHFFFAOYSA-N
MW300.30 g/mol
LogP-0.32
Rot. Bonds4

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

4-methyl-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]-5-methylsulfonyl-1,2,4-triazole (PubChem CID 5298731) has the molecular formula C9H12N6O4S and a molecular weight of 300.30 g/mol. Its IUPAC name is 4-methyl-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]-5-methylsulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]-5-methylsulfonyl-1,2,4-triazole
PubChem CID5298731
Molecular FormulaC9H12N6O4S
Molecular Weight300.30 g/mol
Exact Mass300.06
IUPAC Name4-methyl-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]-5-methylsulfonyl-1,2,4-triazole
SMILESCc1ncc([N+](=O)[O-])n1Cc1nnc(S(C)(=O)=O)n1C
InChIInChI=1S/C9H12N6O4S/c1-6-10-4-8(15(16)17)14(6)5-7-11-12-9(13(7)2)20(3,18)19/h4H,5H2,1-3H3
InChIKeyMYOXRPLOXPQBJT-UHFFFAOYSA-N
XLogP-0.32
TPSA125.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 5-0.32
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-[(2-methyl-5-nitroimidazol-1-yl)methyl]-5-methylsulfonyl-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]-5-methylsulfonyl-1,2,4-triazole (CID 5298731) is 4-methyl-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]-5-methylsulfonyl-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]-5-methylsulfonyl-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]-5-methylsulfonyl-1,2,4-triazole is Cc1ncc([N+](=O)[O-])n1Cc1nnc(S(C)(=O)=O)n1C.
What is the InChIKey of 4-methyl-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]-5-methylsulfonyl-1,2,4-triazole?
The InChIKey is MYOXRPLOXPQBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O4S/c1-6-10-4-8(15(16)17)14(6)5-7-11-12-9(13(7)2)20(3,18)19/h4H,5H2,1-3H3.
What are the key properties of 4-methyl-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]-5-methylsulfonyl-1,2,4-triazole?
4-methyl-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]-5-methylsulfonyl-1,2,4-triazole has a molecular weight of 300.30 g/mol, XLogP of -0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]-5-methylsulfonyl-1,2,4-triazole is sourced from PubChem (CID 5298731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).