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

C13H17N5O2 — CID 62119571

IUPAC1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
SMILESCC(NCCc1ccc([N+](=O)[O-])cc1)c1nncn1C
InChIInChI=1S/C13H17N5O2/c1-10(13-16-15-9-17(13)2)14-8-7-11-3-5-12(6-4-11)18(19)20/h3-6,9-10,14H,7-8H2,1-2H3
InChIKeyDZWSJZFRRHFHEZ-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.62
Rot. Bonds6

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

1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine (PubChem CID 62119571) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
PubChem CID62119571
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
SMILESCC(NCCc1ccc([N+](=O)[O-])cc1)c1nncn1C
InChIInChI=1S/C13H17N5O2/c1-10(13-16-15-9-17(13)2)14-8-7-11-3-5-12(6-4-11)18(19)20/h3-6,9-10,14H,7-8H2,1-2H3
InChIKeyDZWSJZFRRHFHEZ-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
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

2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 63329034
(1R)-1-(4-fluorophenyl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 81347642
N-ethyl-1-[1-[2-(4-nitrophenyl)ethyl]tetrazol-5-yl]ethanamine
CID 103085672
N-[2-(4-nitrophenyl)ethyl]-1-thiophen-2-ylethanamine
CID 43534507
N-[(4-ethylphenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43703003
1-(5-methylthiophen-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 61218700
1-(5-bromofuran-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 104652865
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol
CID 55211655
1-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 43703063
1-(4-methyl-1,2,4-triazol-3-yl)-N-(2-pyridin-2-ylethyl)ethanamine
CID 62118649
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-propylbenzamide
CID 47403301
3-hydrazinyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitroaniline
CID 80908192

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine?
The IUPAC name of 1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine (CID 62119571) is 1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine.
What is the SMILES notation for 1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine?
The canonical SMILES for 1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine is CC(NCCc1ccc([N+](=O)[O-])cc1)c1nncn1C.
What is the InChIKey of 1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine?
The InChIKey is DZWSJZFRRHFHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-10(13-16-15-9-17(13)2)14-8-7-11-3-5-12(6-4-11)18(19)20/h3-6,9-10,14H,7-8H2,1-2H3.
What are the key properties of 1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine?
1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine has a molecular weight of 275.31 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine is sourced from PubChem (CID 62119571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).