2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine

C12H15N5O2 — CID 63329034

IUPAC2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
SMILESCn1cnnc1CCNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N5O2/c1-16-9-14-15-12(16)6-7-13-8-10-2-4-11(5-3-10)17(18)19/h2-5,9,13H,6-8H2,1H3
InChIKeyNOYNKGNBGDABTN-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.06
Rot. Bonds6

About 2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine

2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine (PubChem CID 63329034) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
PubChem CID63329034
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Name2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
SMILESCn1cnnc1CCNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N5O2/c1-16-9-14-15-12(16)6-7-13-8-10-2-4-11(5-3-10)17(18)19/h2-5,9,13H,6-8H2,1H3
InChIKeyNOYNKGNBGDABTN-UHFFFAOYSA-N
XLogP1.06
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328885
N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332347
N-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328712
N-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 107042182
2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 63332310
N-[(3-bromo-4-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 113365432
2-(4-methyl-1,2,4-triazol-3-yl)-N-(pyrimidin-5-ylmethyl)ethanamine
CID 63332413
2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine
CID 63332359
N-[(3-methylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 63000950
1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 62119571
2-methoxy-4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzonitrile
CID 106787489
N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329024

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
The IUPAC name of 2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine (CID 63329034) is 2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine is Cn1cnnc1CCNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
The InChIKey is NOYNKGNBGDABTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-16-9-14-15-12(16)6-7-13-8-10-2-4-11(5-3-10)17(18)19/h2-5,9,13H,6-8H2,1H3.
What are the key properties of 2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine has a molecular weight of 261.29 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 63329034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).