1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol

C11H11ClN4O3 — CID 81443917

IUPAC1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol
SMILESCC(O)c1cn(Cc2ccc([N+](=O)[O-])cc2Cl)nn1
InChIInChI=1S/C11H11ClN4O3/c1-7(17)11-6-15(14-13-11)5-8-2-3-9(16(18)19)4-10(8)12/h2-4,6-7,17H,5H2,1H3
InChIKeyBTILJLGHUFJFIQ-UHFFFAOYSA-N
MW282.69 g/mol
LogP1.94
Rot. Bonds4

About 1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol

1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol (PubChem CID 81443917) has the molecular formula C11H11ClN4O3 and a molecular weight of 282.69 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol
PubChem CID81443917
Molecular FormulaC11H11ClN4O3
Molecular Weight282.69 g/mol
Exact Mass282.05
IUPAC Name1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol
SMILESCC(O)c1cn(Cc2ccc([N+](=O)[O-])cc2Cl)nn1
InChIInChI=1S/C11H11ClN4O3/c1-7(17)11-6-15(14-13-11)5-8-2-3-9(16(18)19)4-10(8)12/h2-4,6-7,17H,5H2,1H3
InChIKeyBTILJLGHUFJFIQ-UHFFFAOYSA-N
XLogP1.94
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.69
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]ethanol
CID 81444834
1-[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanol
CID 114858230
1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419595
1-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419975
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide
CID 81436112
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
1-[1-[(3-chlorophenyl)methyl]triazol-4-yl]ethanol
CID 81444396
1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106227889
1-[(2-chloro-4-nitrophenyl)methyl]pyrrole
CID 63811596
(2S)-2-[(2-chloro-4-nitrophenyl)methylamino]propanoic acid
CID 83194102
N-[[1-[(2-chloro-4-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62730307
N-[[1-[(2-chloro-4-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine
CID 106719409

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol?
The IUPAC name of 1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol (CID 81443917) is 1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol.
What is the SMILES notation for 1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol?
The canonical SMILES for 1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol is CC(O)c1cn(Cc2ccc([N+](=O)[O-])cc2Cl)nn1.
What is the InChIKey of 1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol?
The InChIKey is BTILJLGHUFJFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O3/c1-7(17)11-6-15(14-13-11)5-8-2-3-9(16(18)19)4-10(8)12/h2-4,6-7,17H,5H2,1H3.
What are the key properties of 1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol?
1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol has a molecular weight of 282.69 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol is sourced from PubChem (CID 81443917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).