4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole

C10H10N4O2 — CID 91681074

IUPAC4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole
SMILESCCc1cc([N+](=O)[O-])ccc1-n1cnnc1
InChIInChI=1S/C10H10N4O2/c1-2-8-5-9(14(15)16)3-4-10(8)13-6-11-12-7-13/h3-7H,2H2,1H3
InChIKeyBHQDJJOTQXLNDF-UHFFFAOYSA-N
MW218.22 g/mol
LogP1.74
Rot. Bonds3

About 4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole

4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole (PubChem CID 91681074) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole
PubChem CID91681074
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole
SMILESCCc1cc([N+](=O)[O-])ccc1-n1cnnc1
InChIInChI=1S/C10H10N4O2/c1-2-8-5-9(14(15)16)3-4-10(8)13-6-11-12-7-13/h3-7H,2H2,1H3
InChIKeyBHQDJJOTQXLNDF-UHFFFAOYSA-N
XLogP1.74
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.74
H-Bond Donors ≤ 50
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

2-[(ethylazaniumyl)methyl]-4-nitrophenolate
CID 7015567
(2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine
CID 100804874
1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine
CID 56737324
(5-nitro-2-pyrrol-1-ylphenyl)methanol
CID 44614021
1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole
CID 107085900
(2R)-2-methyl-1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperidine
CID 95362194
2-ethyl-4-nitrobenzonitrile
CID 67236310
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
N-benzyl-4-nitro-2-(1,2,4-triazol-4-yl)aniline
CID 91678997
3,5-diethyl-1-(2-iodo-4-nitrophenyl)pyrazole
CID 82698964
4-nitro-2-propylaniline
CID 21492038
1-[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]pyrrole
CID 122401185

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole (CID 91681074) is 4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole is CCc1cc([N+](=O)[O-])ccc1-n1cnnc1.
What is the InChIKey of 4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole?
The InChIKey is BHQDJJOTQXLNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-2-8-5-9(14(15)16)3-4-10(8)13-6-11-12-7-13/h3-7H,2H2,1H3.
What are the key properties of 4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole?
4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole has a molecular weight of 218.22 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 91681074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).