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

C10H11N5O2 — CID 61279765

IUPAC2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-nitroaniline
SMILESCCc1nc(-c2cc([N+](=O)[O-])ccc2N)n[nH]1
InChIInChI=1S/C10H11N5O2/c1-2-9-12-10(14-13-9)7-5-6(15(16)17)3-4-8(7)11/h3-5H,2,11H2,1H3,(H,12,13,14)
InChIKeyMFNCQUTYNRMLEH-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.52
Rot. Bonds3

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

2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-nitroaniline (PubChem CID 61279765) has the molecular formula C10H11N5O2 and a molecular weight of 233.23 g/mol. Its IUPAC name is 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-nitroaniline.

Molecular Properties

Compound Name2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-nitroaniline
PubChem CID61279765
Molecular FormulaC10H11N5O2
Molecular Weight233.23 g/mol
Exact Mass233.09
IUPAC Name2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-nitroaniline
SMILESCCc1nc(-c2cc([N+](=O)[O-])ccc2N)n[nH]1
InChIInChI=1S/C10H11N5O2/c1-2-9-12-10(14-13-9)7-5-6(15(16)17)3-4-8(7)11/h3-5H,2,11H2,1H3,(H,12,13,14)
InChIKeyMFNCQUTYNRMLEH-UHFFFAOYSA-N
XLogP1.52
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-5-nitroaniline
CID 63111008
4-ethyl-5-(2-methyl-5-nitrophenyl)-1H-pyrazol-3-amine
CID 61292087
2-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-fluoroaniline
CID 61277128
2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline
CID 62720513
2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline
CID 63110849
2-(4-fluorophenyl)-4-nitroaniline
CID 139699338
4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoroaniline
CID 63187974
4-methoxy-2-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 115412368
5-(chloromethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 79600549
2-(5-propyl-1H-1,2,4-triazol-3-yl)-4-(trifluoromethyl)aniline
CID 66270477
4-nitro-2-propylaniline
CID 21492038
4-ethyl-3-(2-methyl-5-nitrophenyl)-1,2-oxazol-5-amine
CID 61290377

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-nitroaniline?
The IUPAC name of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-nitroaniline (CID 61279765) is 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-nitroaniline.
What is the SMILES notation for 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-nitroaniline?
The canonical SMILES for 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-nitroaniline is CCc1nc(-c2cc([N+](=O)[O-])ccc2N)n[nH]1.
What is the InChIKey of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-nitroaniline?
The InChIKey is MFNCQUTYNRMLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2/c1-2-9-12-10(14-13-9)7-5-6(15(16)17)3-4-8(7)11/h3-5H,2,11H2,1H3,(H,12,13,14).
What are the key properties of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-nitroaniline?
2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-nitroaniline has a molecular weight of 233.23 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-nitroaniline is sourced from PubChem (CID 61279765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).