1-[4-(fluoromethyl)triazol-1-yl]-4-(2-nitroimidazol-1-yl)butane-2,3-diol

C10H13FN6O4 — CID 71055106

IUPAC1-[4-(fluoromethyl)triazol-1-yl]-4-(2-nitroimidazol-1-yl)butane-2,3-diol
SMILESO=[N+]([O-])c1nccn1CC(O)C(O)Cn1cc(CF)nn1
InChIInChI=1S/C10H13FN6O4/c11-3-7-4-16(14-13-7)6-9(19)8(18)5-15-2-1-12-10(15)17(20)21/h1-2,4,8-9,18-19H,3,5-6H2
InChIKeyDIJFFWJGSAVCSB-UHFFFAOYSA-N
MW300.25 g/mol
LogP-0.73
Rot. Bonds7

About 1-[4-(fluoromethyl)triazol-1-yl]-4-(2-nitroimidazol-1-yl)butane-2,3-diol

1-[4-(fluoromethyl)triazol-1-yl]-4-(2-nitroimidazol-1-yl)butane-2,3-diol (PubChem CID 71055106) has the molecular formula C10H13FN6O4 and a molecular weight of 300.25 g/mol. Its IUPAC name is 1-[4-(fluoromethyl)triazol-1-yl]-4-(2-nitroimidazol-1-yl)butane-2,3-diol.

Molecular Properties

Compound Name1-[4-(fluoromethyl)triazol-1-yl]-4-(2-nitroimidazol-1-yl)butane-2,3-diol
PubChem CID71055106
Molecular FormulaC10H13FN6O4
Molecular Weight300.25 g/mol
Exact Mass300.10
IUPAC Name1-[4-(fluoromethyl)triazol-1-yl]-4-(2-nitroimidazol-1-yl)butane-2,3-diol
SMILESO=[N+]([O-])c1nccn1CC(O)C(O)Cn1cc(CF)nn1
InChIInChI=1S/C10H13FN6O4/c11-3-7-4-16(14-13-7)6-9(19)8(18)5-15-2-1-12-10(15)17(20)21/h1-2,4,8-9,18-19H,3,5-6H2
InChIKeyDIJFFWJGSAVCSB-UHFFFAOYSA-N
XLogP-0.73
TPSA132.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
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 1-[4-(fluoromethyl)triazol-1-yl]-4-(2-nitroimidazol-1-yl)butane-2,3-diol?
The IUPAC name of 1-[4-(fluoromethyl)triazol-1-yl]-4-(2-nitroimidazol-1-yl)butane-2,3-diol (CID 71055106) is 1-[4-(fluoromethyl)triazol-1-yl]-4-(2-nitroimidazol-1-yl)butane-2,3-diol.
What is the SMILES notation for 1-[4-(fluoromethyl)triazol-1-yl]-4-(2-nitroimidazol-1-yl)butane-2,3-diol?
The canonical SMILES for 1-[4-(fluoromethyl)triazol-1-yl]-4-(2-nitroimidazol-1-yl)butane-2,3-diol is O=[N+]([O-])c1nccn1CC(O)C(O)Cn1cc(CF)nn1.
What is the InChIKey of 1-[4-(fluoromethyl)triazol-1-yl]-4-(2-nitroimidazol-1-yl)butane-2,3-diol?
The InChIKey is DIJFFWJGSAVCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN6O4/c11-3-7-4-16(14-13-7)6-9(19)8(18)5-15-2-1-12-10(15)17(20)21/h1-2,4,8-9,18-19H,3,5-6H2.
What are the key properties of 1-[4-(fluoromethyl)triazol-1-yl]-4-(2-nitroimidazol-1-yl)butane-2,3-diol?
1-[4-(fluoromethyl)triazol-1-yl]-4-(2-nitroimidazol-1-yl)butane-2,3-diol has a molecular weight of 300.25 g/mol, XLogP of -0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(fluoromethyl)triazol-1-yl]-4-(2-nitroimidazol-1-yl)butane-2,3-diol is sourced from PubChem (CID 71055106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).