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

C11H13N5O2 — CID 114419595

IUPAC1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine
SMILESCC(N)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C11H13N5O2/c1-8(12)11-7-15(14-13-11)6-9-2-4-10(5-3-9)16(17)18/h2-5,7-8H,6,12H2,1H3
InChIKeyVBUYDXUZBCBYAK-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.25
Rot. Bonds4

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

1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine (PubChem CID 114419595) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine
PubChem CID114419595
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine
SMILESCC(N)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C11H13N5O2/c1-8(12)11-7-15(14-13-11)6-9-2-4-10(5-3-9)16(17)18/h2-5,7-8H,6,12H2,1H3
InChIKeyVBUYDXUZBCBYAK-UHFFFAOYSA-N
XLogP1.25
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.25
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-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106227889
1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419889
4-(diethoxymethyl)-1-[(4-nitrophenyl)methyl]triazole
CID 25011712
4-[[4-(1-aminoethyl)triazol-1-yl]methyl]phenol
CID 114419757
1-[1-[(4-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419662
1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine
CID 114419617
1-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419975
1-[1-[(3-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419923
1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 81443917
3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460595
4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1-[(4-nitrophenyl)methyl]triazole
CID 155926428
1-[1-(quinolin-6-ylmethyl)triazol-4-yl]ethanamine
CID 114419542

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine (CID 114419595) is 1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine is CC(N)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of 1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine?
The InChIKey is VBUYDXUZBCBYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-8(12)11-7-15(14-13-11)6-9-2-4-10(5-3-9)16(17)18/h2-5,7-8H,6,12H2,1H3.
What are the key properties of 1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine?
1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine has a molecular weight of 247.26 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 114419595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).