2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine

C13H17N5O2 — CID 66205274

IUPAC2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C13H17N5O2/c1-10(2)7-14-8-11-9-17(16-15-11)12-3-5-13(6-4-12)18(19)20/h3-6,9-10,14H,7-8H2,1-2H3
InChIKeyJNXMMGXFPRMESQ-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.92
Rot. Bonds6

About 2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine

2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 66205274) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID66205274
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C13H17N5O2/c1-10(2)7-14-8-11-9-17(16-15-11)12-3-5-13(6-4-12)18(19)20/h3-6,9-10,14H,7-8H2,1-2H3
InChIKeyJNXMMGXFPRMESQ-UHFFFAOYSA-N
XLogP1.92
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.92
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

N-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107335706
N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66204275
N-[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66205277
4-butyl-1-(4-nitrophenyl)triazole
CID 122455319
N-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66206898
2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192281
2-methyl-N-[[1-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205092
N-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107370975
N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107580484
N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66206706
4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole
CID 138377089
N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66207104

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine (CID 66205274) is 2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine is CC(C)CNCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of 2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is JNXMMGXFPRMESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-10(2)7-14-8-11-9-17(16-15-11)12-3-5-13(6-4-12)18(19)20/h3-6,9-10,14H,7-8H2,1-2H3.
What are the key properties of 2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine?
2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 275.31 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66205274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).