1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole

C15H15N7O5 — CID 44582450

IUPAC1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole
SMILESCc1ncc([N+](=O)[O-])n1CCn1cc(COc2ccccc2[N+](=O)[O-])nn1
InChIInChI=1S/C15H15N7O5/c1-11-16-8-15(22(25)26)20(11)7-6-19-9-12(17-18-19)10-27-14-5-3-2-4-13(14)21(23)24/h2-5,8-9H,6-7,10H2,1H3
InChIKeyOIKCZEDDHKADNA-UHFFFAOYSA-N
MW373.33 g/mol
LogP1.88
Rot. Bonds8

About 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole

1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole (PubChem CID 44582450) has the molecular formula C15H15N7O5 and a molecular weight of 373.33 g/mol. Its IUPAC name is 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole.

Molecular Properties

Compound Name1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole
PubChem CID44582450
Molecular FormulaC15H15N7O5
Molecular Weight373.33 g/mol
Exact Mass373.11
IUPAC Name1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole
SMILESCc1ncc([N+](=O)[O-])n1CCn1cc(COc2ccccc2[N+](=O)[O-])nn1
InChIInChI=1S/C15H15N7O5/c1-11-16-8-15(22(25)26)20(11)7-6-19-9-12(17-18-19)10-27-14-5-3-2-4-13(14)21(23)24/h2-5,8-9H,6-7,10H2,1H3
InChIKeyOIKCZEDDHKADNA-UHFFFAOYSA-N
XLogP1.88
TPSA144.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole?
The IUPAC name of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole (CID 44582450) is 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole.
What is the SMILES notation for 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole?
The canonical SMILES for 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole is Cc1ncc([N+](=O)[O-])n1CCn1cc(COc2ccccc2[N+](=O)[O-])nn1.
What is the InChIKey of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole?
The InChIKey is OIKCZEDDHKADNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7O5/c1-11-16-8-15(22(25)26)20(11)7-6-19-9-12(17-18-19)10-27-14-5-3-2-4-13(14)21(23)24/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole?
1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole has a molecular weight of 373.33 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole is sourced from PubChem (CID 44582450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).