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

C11H12ClN5O2 — CID 114419975

IUPAC1-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]ethanamine
SMILESCC(N)c1cn(Cc2ccc(Cl)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H12ClN5O2/c1-7(13)10-6-16(15-14-10)5-8-2-3-9(12)4-11(8)17(18)19/h2-4,6-7H,5,13H2,1H3
InChIKeyFABYDFNDAXLIII-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.91
Rot. Bonds4

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

1-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]ethanamine (PubChem CID 114419975) has the molecular formula C11H12ClN5O2 and a molecular weight of 281.70 g/mol. Its IUPAC name is 1-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]ethanamine
PubChem CID114419975
Molecular FormulaC11H12ClN5O2
Molecular Weight281.70 g/mol
Exact Mass281.07
IUPAC Name1-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]ethanamine
SMILESCC(N)c1cn(Cc2ccc(Cl)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H12ClN5O2/c1-7(13)10-6-16(15-14-10)5-8-2-3-9(12)4-11(8)17(18)19/h2-4,6-7H,5,13H2,1H3
InChIKeyFABYDFNDAXLIII-UHFFFAOYSA-N
XLogP1.91
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.91
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

3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106221611
1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid
CID 55135385
1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419595
1-[1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]ethanamine
CID 114419411
1-[1-[(4-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419662
1-[1-[(3-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419923
1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 81443917
4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine
CID 62101611
1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419889
1-[1-[(2-fluorophenyl)methyl]triazol-4-yl]ethanamine
CID 114420088
1-[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanol
CID 114858230
4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine
CID 66233499

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]ethanamine (CID 114419975) is 1-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]ethanamine is CC(N)c1cn(Cc2ccc(Cl)cc2[N+](=O)[O-])nn1.
What is the InChIKey of 1-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]ethanamine?
The InChIKey is FABYDFNDAXLIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O2/c1-7(13)10-6-16(15-14-10)5-8-2-3-9(12)4-11(8)17(18)19/h2-4,6-7H,5,13H2,1H3.
What are the key properties of 1-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]ethanamine?
1-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]ethanamine has a molecular weight of 281.70 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 114419975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).