N-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline

C11H13N5O2 — CID 107351727

IUPACN-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCCNc1c(Cn2cncn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c1-2-13-11-9(6-15-8-12-7-14-15)4-3-5-10(11)16(17)18/h3-5,7-8,13H,2,6H2,1H3
InChIKeySLUWMPYQVCNYPG-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.67
Rot. Bonds5

About N-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline

N-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 107351727) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is N-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID107351727
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC NameN-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCCNc1c(Cn2cncn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c1-2-13-11-9(6-15-8-12-7-14-15)4-3-5-10(11)16(17)18/h3-5,7-8,13H,2,6H2,1H3
InChIKeySLUWMPYQVCNYPG-UHFFFAOYSA-N
XLogP1.67
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.67
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-bromopyrazol-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351821
2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
CID 107351729
2-[[2-(ethylamino)-3-nitrophenyl]methyl]-6-methylpyridazin-3-one
CID 107351873
N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline
CID 107351012
2-nitro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
CID 117059008
N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107350938
2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351459
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351601
1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 107351251
N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 62447936
2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351125
N-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline
CID 107351575

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of N-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline (CID 107351727) is N-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for N-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for N-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline is CCNc1c(Cn2cncn2)cccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is SLUWMPYQVCNYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-2-13-11-9(6-15-8-12-7-14-15)4-3-5-10(11)16(17)18/h3-5,7-8,13H,2,6H2,1H3.
What are the key properties of N-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline?
N-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 247.26 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 107351727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).