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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Related Compounds

1-(deuteriomethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole
CID 58090788
2-(4-nitrotriazol-1-yl)butan-1-ol
CID 139705702
1-(2-fluoroethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole
CID 59511060
1-ethyl-2-nitroimidazole
CID 19802537
2-[4-[(5-nitroimidazol-1-yl)methyl]triazol-1-yl]-3-nitrosopropan-1-ol
CID 90071738
(2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol
CID 76966824
2-[3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propyl]isoindole-1,3-dione
CID 138967463
1-[4-((18F)fluoromethyl)triazol-1-yl]-4-(2-nitroimidazol-1-yl)butane-2,3-diol
CID 25183522
(2S)-3-(2-nitroimidazol-1-yl)(214C)propane-1,2-diol
CID 10702803
2-(1-pentan-3-yltriazol-4-yl)acetic acid
CID 107461337
2-nitro-1-(2,2,3,3-tetrafluoropentyl)imidazole
CID 89204498
2,2-difluoro-3-(2-nitroimidazol-1-yl)propan-1-ol
CID 14853144

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).