5-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-amine

C12H19N7O2 — CID 79537112

IUPAC5-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-amine
SMILESCc1ncc([N+](=O)[O-])n1CCn1nnc(N)c1C(C)(C)C
InChIInChI=1S/C12H19N7O2/c1-8-14-7-9(19(20)21)17(8)5-6-18-10(12(2,3)4)11(13)15-16-18/h7H,5-6,13H2,1-4H3
InChIKeySZDJOVOFLJGSHC-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.27
Rot. Bonds4

About 5-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-amine

5-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-amine (PubChem CID 79537112) has the molecular formula C12H19N7O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 5-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-amine.

Molecular Properties

Compound Name5-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-amine
PubChem CID79537112
Molecular FormulaC12H19N7O2
Molecular Weight293.33 g/mol
Exact Mass293.16
IUPAC Name5-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-amine
SMILESCc1ncc([N+](=O)[O-])n1CCn1nnc(N)c1C(C)(C)C
InChIInChI=1S/C12H19N7O2/c1-8-14-7-9(19(20)21)17(8)5-6-18-10(12(2,3)4)11(13)15-16-18/h7H,5-6,13H2,1-4H3
InChIKeySZDJOVOFLJGSHC-UHFFFAOYSA-N
XLogP1.27
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.27
H-Bond Donors ≤ 51
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 5-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-amine?
The IUPAC name of 5-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-amine (CID 79537112) is 5-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-amine.
What is the SMILES notation for 5-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-amine?
The canonical SMILES for 5-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-amine is Cc1ncc([N+](=O)[O-])n1CCn1nnc(N)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-amine?
The InChIKey is SZDJOVOFLJGSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O2/c1-8-14-7-9(19(20)21)17(8)5-6-18-10(12(2,3)4)11(13)15-16-18/h7H,5-6,13H2,1-4H3.
What are the key properties of 5-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-amine?
5-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-amine has a molecular weight of 293.33 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-amine is sourced from PubChem (CID 79537112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).