2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]butan-1-ol

C10H14N6O3 — CID 58090790

IUPAC2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]butan-1-ol
SMILESCCC(CO)n1cc(Cn2ccnc2[N+](=O)[O-])nn1
InChIInChI=1S/C10H14N6O3/c1-2-9(7-17)15-6-8(12-13-15)5-14-4-3-11-10(14)16(18)19/h3-4,6,9,17H,2,5,7H2,1H3
InChIKeyQYYJPZLCVNRNMW-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.37
Rot. Bonds6

About 2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]butan-1-ol

2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]butan-1-ol (PubChem CID 58090790) has the molecular formula C10H14N6O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is 2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]butan-1-ol.

Molecular Properties

Compound Name2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]butan-1-ol
PubChem CID58090790
Molecular FormulaC10H14N6O3
Molecular Weight266.26 g/mol
Exact Mass266.11
IUPAC Name2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]butan-1-ol
SMILESCCC(CO)n1cc(Cn2ccnc2[N+](=O)[O-])nn1
InChIInChI=1S/C10H14N6O3/c1-2-9(7-17)15-6-8(12-13-15)5-14-4-3-11-10(14)16(18)19/h3-4,6,9,17H,2,5,7H2,1H3
InChIKeyQYYJPZLCVNRNMW-UHFFFAOYSA-N
XLogP0.37
TPSA111.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.37
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 2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]butan-1-ol?
The IUPAC name of 2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]butan-1-ol (CID 58090790) is 2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]butan-1-ol.
What is the SMILES notation for 2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]butan-1-ol?
The canonical SMILES for 2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]butan-1-ol is CCC(CO)n1cc(Cn2ccnc2[N+](=O)[O-])nn1.
What is the InChIKey of 2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]butan-1-ol?
The InChIKey is QYYJPZLCVNRNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O3/c1-2-9(7-17)15-6-8(12-13-15)5-14-4-3-11-10(14)16(18)19/h3-4,6,9,17H,2,5,7H2,1H3.
What are the key properties of 2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]butan-1-ol?
2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]butan-1-ol has a molecular weight of 266.26 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]butan-1-ol is sourced from PubChem (CID 58090790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).