1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine

C12H15N5O2 — CID 64548130

IUPAC1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
SMILESCC(NCCc1ncn[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N5O2/c1-9(13-7-6-12-14-8-15-16-12)10-2-4-11(5-3-10)17(18)19/h2-5,8-9,13H,6-7H2,1H3,(H,14,15,16)
InChIKeyZYNYVNULYWGIEN-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.61
Rot. Bonds6

About 1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine

1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine (PubChem CID 64548130) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
PubChem CID64548130
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
SMILESCC(NCCc1ncn[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N5O2/c1-9(13-7-6-12-14-8-15-16-12)10-2-4-11(5-3-10)17(18)19/h2-5,8-9,13H,6-7H2,1H3,(H,14,15,16)
InChIKeyZYNYVNULYWGIEN-UHFFFAOYSA-N
XLogP1.61
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64548496
(1R)-1-(4-fluorophenyl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 81347642
2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 64532051
3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 113260560
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 64548302
1-(4-nitrophenyl)-N-(2-pyridin-2-ylethyl)ethanamine
CID 43297299
1-naphthalen-2-yl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64548139
1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 64529459
4-methyl-N-[1-(4-nitrophenyl)ethyl]pentan-1-amine
CID 54914062
N-[2-(2-fluorophenyl)ethyl]-1-(4-nitrophenyl)ethanamine
CID 43297293
N-[1-(4-nitrophenyl)ethyl]octan-1-amine
CID 115566762
3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine
CID 64547951

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine?
The IUPAC name of 1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine (CID 64548130) is 1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine?
The canonical SMILES for 1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine is CC(NCCc1ncn[nH]1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine?
The InChIKey is ZYNYVNULYWGIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-9(13-7-6-12-14-8-15-16-12)10-2-4-11(5-3-10)17(18)19/h2-5,8-9,13H,6-7H2,1H3,(H,14,15,16).
What are the key properties of 1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine?
1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine has a molecular weight of 261.28 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine is sourced from PubChem (CID 64548130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).