2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline

C11H13N5O2 — CID 62720513

IUPAC2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline
SMILESCCc1nc(-c2cc([N+](=O)[O-])ccc2N)n(C)n1
InChIInChI=1S/C11H13N5O2/c1-3-10-13-11(15(2)14-10)8-6-7(16(17)18)4-5-9(8)12/h4-6H,3,12H2,1-2H3
InChIKeyDUAYXOANOCSJNI-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.53
Rot. Bonds3

About 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline

2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline (PubChem CID 62720513) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline.

Molecular Properties

Compound Name2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline
PubChem CID62720513
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline
SMILESCCc1nc(-c2cc([N+](=O)[O-])ccc2N)n(C)n1
InChIInChI=1S/C11H13N5O2/c1-3-10-13-11(15(2)14-10)8-6-7(16(17)18)4-5-9(8)12/h4-6H,3,12H2,1-2H3
InChIKeyDUAYXOANOCSJNI-UHFFFAOYSA-N
XLogP1.53
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-nitroaniline
CID 61279765
2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline
CID 55107302
2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-5-nitroaniline
CID 63110959
5-(2-amino-5-nitrophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
CID 112597091
4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline
CID 62722151
3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-methoxyaniline
CID 166843859
2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-4-nitroaniline
CID 61378802
2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-5-nitroaniline
CID 63110870
2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline
CID 62722488
2-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline
CID 63111008
5-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-1H-pyrazol-3-amine
CID 64527319
3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62469803

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline?
The IUPAC name of 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline (CID 62720513) is 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline.
What is the SMILES notation for 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline?
The canonical SMILES for 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline is CCc1nc(-c2cc([N+](=O)[O-])ccc2N)n(C)n1.
What is the InChIKey of 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline?
The InChIKey is DUAYXOANOCSJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-3-10-13-11(15(2)14-10)8-6-7(16(17)18)4-5-9(8)12/h4-6H,3,12H2,1-2H3.
What are the key properties of 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline?
2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline has a molecular weight of 247.26 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline is sourced from PubChem (CID 62720513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).