2-nitro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline

C10H11N5O2 — CID 117059008

IUPAC2-nitro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
SMILESO=[N+]([O-])c1ccccc1NCCn1cncn1
InChIInChI=1S/C10H11N5O2/c16-15(17)10-4-2-1-3-9(10)12-5-6-14-8-11-7-13-14/h1-4,7-8,12H,5-6H2
InChIKeyOYCRQLZJPXOGJQ-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.30
Rot. Bonds5

About 2-nitro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline

2-nitro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline (PubChem CID 117059008) has the molecular formula C10H11N5O2 and a molecular weight of 233.23 g/mol. Its IUPAC name is 2-nitro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline.

Molecular Properties

Compound Name2-nitro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
PubChem CID117059008
Molecular FormulaC10H11N5O2
Molecular Weight233.23 g/mol
Exact Mass233.09
IUPAC Name2-nitro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
SMILESO=[N+]([O-])c1ccccc1NCCn1cncn1
InChIInChI=1S/C10H11N5O2/c16-15(17)10-4-2-1-3-9(10)12-5-6-14-8-11-7-13-14/h1-4,7-8,12H,5-6H2
InChIKeyOYCRQLZJPXOGJQ-UHFFFAOYSA-N
XLogP1.30
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.30
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-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 60658869
N-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline
CID 134162278
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
3-nitro-N-(2-pyrazol-1-ylethyl)pyridin-4-amine
CID 54951342
N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 104696049
N-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
CID 107351727
2-(2-nitroanilino)ethylazanium iodide
CID 158180928
2-nitro-N-[2-[2-[2-(2-nitroanilino)ethoxy]ethoxy]ethyl]aniline
CID 19710464
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
trimethyl-[2-(2-nitroanilino)ethyl]azanium
CID 18993728
N-(2-methylsulfanylethyl)-2-nitroaniline
CID 57436053

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline?
The IUPAC name of 2-nitro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline (CID 117059008) is 2-nitro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline.
What is the SMILES notation for 2-nitro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline?
The canonical SMILES for 2-nitro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline is O=[N+]([O-])c1ccccc1NCCn1cncn1.
What is the InChIKey of 2-nitro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline?
The InChIKey is OYCRQLZJPXOGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2/c16-15(17)10-4-2-1-3-9(10)12-5-6-14-8-11-7-13-14/h1-4,7-8,12H,5-6H2.
What are the key properties of 2-nitro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline?
2-nitro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline has a molecular weight of 233.23 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline is sourced from PubChem (CID 117059008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).