[1-[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl]triazol-4-yl]methanol

C15H14Cl2N6O4 — CID 71618706

IUPAC[1-[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl]triazol-4-yl]methanol
SMILESCOc1nc([N+](=O)[O-])cn1CC(c1ccc(Cl)cc1Cl)n1cc(CO)nn1
InChIInChI=1S/C15H14Cl2N6O4/c1-27-15-18-14(23(25)26)7-21(15)6-13(22-5-10(8-24)19-20-22)11-3-2-9(16)4-12(11)17/h2-5,7,13,24H,6,8H2,1H3
InChIKeyRXVHOFJVEKETQD-UHFFFAOYSA-N
MW413.22 g/mol
LogP2.48
Rot. Bonds7

About [1-[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl]triazol-4-yl]methanol

[1-[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl]triazol-4-yl]methanol (PubChem CID 71618706) has the molecular formula C15H14Cl2N6O4 and a molecular weight of 413.22 g/mol. Its IUPAC name is [1-[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl]triazol-4-yl]methanol
PubChem CID71618706
Molecular FormulaC15H14Cl2N6O4
Molecular Weight413.22 g/mol
Exact Mass412.05
IUPAC Name[1-[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl]triazol-4-yl]methanol
SMILESCOc1nc([N+](=O)[O-])cn1CC(c1ccc(Cl)cc1Cl)n1cc(CO)nn1
InChIInChI=1S/C15H14Cl2N6O4/c1-27-15-18-14(23(25)26)7-21(15)6-13(22-5-10(8-24)19-20-22)11-3-2-9(16)4-12(11)17/h2-5,7,13,24H,6,8H2,1H3
InChIKeyRXVHOFJVEKETQD-UHFFFAOYSA-N
XLogP2.48
TPSA121.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 52.48
H-Bond Donors ≤ 51
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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Related Compounds

1-[2-(2,4-dichlorophenyl)-2-methylsulfanylethyl]-2-methoxy-4-nitroimidazole
CID 71618707
[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl] N-cyclohexylcarbamate
CID 142713558
1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethanone
CID 142707361
(1R)-1-(2,4-dichlorophenyl)-2-[4-(hydroxymethyl)triazol-1-yl]ethanol
CID 129373193
ethane;1-ethyl-2-methoxy-4-nitroimidazole
CID 143043465
[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol
CID 62400515
[1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]methanol
CID 71456817
2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanone
CID 71618794
2-(2-tert-butylimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanol;nitric acid
CID 70555093
(2,4-dichlorophenyl)-(4,5-dimethoxy-2-nitrophenyl)methanol
CID 3743169
[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanol
CID 62399567
1-[2-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]imidazole;nitric acid
CID 162318190

Frequently Asked Questions

What is the IUPAC name of [1-[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl]triazol-4-yl]methanol?
The IUPAC name of [1-[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl]triazol-4-yl]methanol (CID 71618706) is [1-[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl]triazol-4-yl]methanol is COc1nc([N+](=O)[O-])cn1CC(c1ccc(Cl)cc1Cl)n1cc(CO)nn1.
What is the InChIKey of [1-[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl]triazol-4-yl]methanol?
The InChIKey is RXVHOFJVEKETQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N6O4/c1-27-15-18-14(23(25)26)7-21(15)6-13(22-5-10(8-24)19-20-22)11-3-2-9(16)4-12(11)17/h2-5,7,13,24H,6,8H2,1H3.
What are the key properties of [1-[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl]triazol-4-yl]methanol?
[1-[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl]triazol-4-yl]methanol has a molecular weight of 413.22 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl]triazol-4-yl]methanol is sourced from PubChem (CID 71618706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).