2-[4-[(5-nitroimidazol-1-yl)methyl]triazol-1-yl]-3-nitrosopropan-1-ol

C9H11N7O4 — CID 90071738

IUPAC2-[4-[(5-nitroimidazol-1-yl)methyl]triazol-1-yl]-3-nitrosopropan-1-ol
SMILESO=NCC(CO)n1cc(Cn2cncc2[N+](=O)[O-])nn1
InChIInChI=1S/C9H11N7O4/c17-5-8(1-11-18)15-4-7(12-13-15)3-14-6-10-2-9(14)16(19)20/h2,4,6,8,17H,1,3,5H2
InChIKeyCMWNAZVPTRMRRL-UHFFFAOYSA-N
MW281.23 g/mol
LogP-0.27
Rot. Bonds7

About 2-[4-[(5-nitroimidazol-1-yl)methyl]triazol-1-yl]-3-nitrosopropan-1-ol

2-[4-[(5-nitroimidazol-1-yl)methyl]triazol-1-yl]-3-nitrosopropan-1-ol (PubChem CID 90071738) has the molecular formula C9H11N7O4 and a molecular weight of 281.23 g/mol. Its IUPAC name is 2-[4-[(5-nitroimidazol-1-yl)methyl]triazol-1-yl]-3-nitrosopropan-1-ol.

Molecular Properties

Compound Name2-[4-[(5-nitroimidazol-1-yl)methyl]triazol-1-yl]-3-nitrosopropan-1-ol
PubChem CID90071738
Molecular FormulaC9H11N7O4
Molecular Weight281.23 g/mol
Exact Mass281.09
IUPAC Name2-[4-[(5-nitroimidazol-1-yl)methyl]triazol-1-yl]-3-nitrosopropan-1-ol
SMILESO=NCC(CO)n1cc(Cn2cncc2[N+](=O)[O-])nn1
InChIInChI=1S/C9H11N7O4/c17-5-8(1-11-18)15-4-7(12-13-15)3-14-6-10-2-9(14)16(19)20/h2,4,6,8,17H,1,3,5H2
InChIKeyCMWNAZVPTRMRRL-UHFFFAOYSA-N
XLogP-0.27
TPSA141.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
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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Related Compounds

Flortanidazole (18F)
CID 25183380
1-[2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl]-1H-1,2,3-triazole-4-methanol
CID 44157000
2-[1-[2-(2-Methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]ethanol
CID 44582506
3-fluoro-2-(4-((2-nitro-1H-imidazol-1-yl)methyl)-1H-1,2,3-triazol-1-yl)propan-1-ol
CID 59511063
1-Fluoro-3-(4-((2-nitro-1H-imidazol-1-yl)methyl)-1H-1,2,3-triazol-1-yl)propan-2-ol
CID 59511056
1-[4-(Fluoromethyl)triazol-1-yl]-4-(2-nitroimidazol-1-yl)butane-2,3-diol
CID 71055106
1-Fluoro-4-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]butane-2,3-diol
CID 71055150
3-fluoro-2-(4-((4-nitro-1H-imidazol-1-yl)methyl)-1H-1,2,3-triazol-1-yl)propan-1-ol
CID 72707120
3-Fluoro-2-[4-[(5-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol
CID 90022079
3-Fluoro-2-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-ol
CID 90022296
1-(1-Fluorobutan-2-yl)-4-[(4-nitroimidazol-1-yl)methyl]triazole
CID 117796701
1-(18F)fluoro-4-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]butane-2,3-diol
CID 25183381

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-nitroimidazol-1-yl)methyl]triazol-1-yl]-3-nitrosopropan-1-ol?
The IUPAC name of 2-[4-[(5-nitroimidazol-1-yl)methyl]triazol-1-yl]-3-nitrosopropan-1-ol (CID 90071738) is 2-[4-[(5-nitroimidazol-1-yl)methyl]triazol-1-yl]-3-nitrosopropan-1-ol.
What is the SMILES notation for 2-[4-[(5-nitroimidazol-1-yl)methyl]triazol-1-yl]-3-nitrosopropan-1-ol?
The canonical SMILES for 2-[4-[(5-nitroimidazol-1-yl)methyl]triazol-1-yl]-3-nitrosopropan-1-ol is O=NCC(CO)n1cc(Cn2cncc2[N+](=O)[O-])nn1.
What is the InChIKey of 2-[4-[(5-nitroimidazol-1-yl)methyl]triazol-1-yl]-3-nitrosopropan-1-ol?
The InChIKey is CMWNAZVPTRMRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O4/c17-5-8(1-11-18)15-4-7(12-13-15)3-14-6-10-2-9(14)16(19)20/h2,4,6,8,17H,1,3,5H2.
What are the key properties of 2-[4-[(5-nitroimidazol-1-yl)methyl]triazol-1-yl]-3-nitrosopropan-1-ol?
2-[4-[(5-nitroimidazol-1-yl)methyl]triazol-1-yl]-3-nitrosopropan-1-ol has a molecular weight of 281.23 g/mol, XLogP of -0.27, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-nitroimidazol-1-yl)methyl]triazol-1-yl]-3-nitrosopropan-1-ol is sourced from PubChem (CID 90071738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).