methyl 1-(3-methyl-5-nitroimidazol-4-yl)triazole-4-carboxylate

C8H8N6O4 — CID 162675038

IUPACmethyl 1-(3-methyl-5-nitroimidazol-4-yl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2c([N+](=O)[O-])ncn2C)nn1
InChIInChI=1S/C8H8N6O4/c1-12-4-9-6(14(16)17)7(12)13-3-5(10-11-13)8(15)18-2/h3-4H,1-2H3
InChIKeySDIARIIFYMYOSZ-UHFFFAOYSA-N
MW252.19 g/mol
LogP-0.30
Rot. Bonds3

About methyl 1-(3-methyl-5-nitroimidazol-4-yl)triazole-4-carboxylate

methyl 1-(3-methyl-5-nitroimidazol-4-yl)triazole-4-carboxylate (PubChem CID 162675038) has the molecular formula C8H8N6O4 and a molecular weight of 252.19 g/mol. Its IUPAC name is methyl 1-(3-methyl-5-nitroimidazol-4-yl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methyl-5-nitroimidazol-4-yl)triazole-4-carboxylate
PubChem CID162675038
Molecular FormulaC8H8N6O4
Molecular Weight252.19 g/mol
Exact Mass252.06
IUPAC Namemethyl 1-(3-methyl-5-nitroimidazol-4-yl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2c([N+](=O)[O-])ncn2C)nn1
InChIInChI=1S/C8H8N6O4/c1-12-4-9-6(14(16)17)7(12)13-3-5(10-11-13)8(15)18-2/h3-4H,1-2H3
InChIKeySDIARIIFYMYOSZ-UHFFFAOYSA-N
XLogP-0.30
TPSA117.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 5-0.30
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 methyl 1-(3-methyl-5-nitroimidazol-4-yl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(3-methyl-5-nitroimidazol-4-yl)triazole-4-carboxylate (CID 162675038) is methyl 1-(3-methyl-5-nitroimidazol-4-yl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-methyl-5-nitroimidazol-4-yl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-methyl-5-nitroimidazol-4-yl)triazole-4-carboxylate is COC(=O)c1cn(-c2c([N+](=O)[O-])ncn2C)nn1.
What is the InChIKey of methyl 1-(3-methyl-5-nitroimidazol-4-yl)triazole-4-carboxylate?
The InChIKey is SDIARIIFYMYOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O4/c1-12-4-9-6(14(16)17)7(12)13-3-5(10-11-13)8(15)18-2/h3-4H,1-2H3.
What are the key properties of methyl 1-(3-methyl-5-nitroimidazol-4-yl)triazole-4-carboxylate?
methyl 1-(3-methyl-5-nitroimidazol-4-yl)triazole-4-carboxylate has a molecular weight of 252.19 g/mol, XLogP of -0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methyl-5-nitroimidazol-4-yl)triazole-4-carboxylate is sourced from PubChem (CID 162675038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).